CAS 109-73-9|Monobutylamime|N-Butylamine|1-aminobutane|1-butanamine|butan-1-amine|butan-1-amine|butylamine|正丁胺|n-butylamine|丁胺|1-氨基丁烷|Butylamine|Butylamine|1-Butylamine|1-丁胺|BUTYLAMINE|mo...

General Information

Structure

Molecular Formula

C₄H₁₁N

Molecular Mass

73.13684

Exact Mass

73.08914936

Charge

InChI

InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3

InChIKey

HQABUPZFAYXKJW-UHFFFAOYSA-N

Canonic Smiles

CCCCN

Isomeric Smiles

CCCCN

Calculated Properties

JChem

LogD (pH = 7.4)

-1.91

LogD (pH = 5.5)

-2.33

Log P

0.70

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

10.21

Polar Surface Area

26.02

Polarizability

9.66

Molar Refractivity

23.79

LOG S

-0.31

Data Source

Names and Identifiers

Synonyms

MonobutylamimeN-Butylamine1-aminobutane1-butanaminebutan-1-amine正丁胺n-butylamine丁胺1-氨基丁烷ButylamineButylamine1-Butylamine1-丁胺BUTYLAMINEmono-n-butylamine1-aminobutanen-C4H9NH21-butanamine1-Aminobutanbutylaminen-Butylaminbutanaminemonobutylaminen-butylamine1-butylamine

IUPAC name

butan-1-amine

IUPAC Traditional name

butylamine

Names and Identifiers

Registration numbers

Beilstein Number

605269

MDL Number

MFCD00011690

Council of Europe Number

524

Flavis Number

11.003

CAS Number

109-73-9

PubChem SID

24901477248707171609667574650803050139441

EC Number

FEMA ID

Merck Index

PubChem CID

CHEMBL

Unique Ingredient Identifier

CHEBI ID

MeSH Name

DrugBank ID

Wikipedia Title

Gmelin ID

Chemspider ID

BRENDA Database

4.1.1.176.3.1.64.3.2.91.4.3.101.4.9.16.3.2.136.3.2.113.5.3.163.5.1.392.3.2.133.5.1.481.4.3.224.3.1.22.6.1.186.3.2.10

Patent number

EP1669349US2005250830US2006122226US2006167316EP1422218WO2006021974EP1072599US2006094042EP1900365EP1813596WO2005121154WO2006136407US2008033055EP1997812

UniProt Database

A8AA61Q9AXQ9O50105Q6CNG7A6URC0C4KGY0Q9SC80Q8ZT09Q8TXD7Q6CG56C3MYN2C5A5L0Q8U407Q8PV89Q9AXR0

SABIO-RK Database

8364669812693118172405

BKMS React Database

1042482412273258921487134669127784

SureChEMBL Database

SCHEMBL8559

PubMed Citation Links

237345902347044416387436

BRENDA Ligand Database

2148711277843258910424824122734669

MetaboLights Database

MTBLS872MTBLS2887MTBLS4012MTBLS591MTBLS150MTBLS2878

Protein Data Bank

4lkm1ym23k5d

Golm Database

cb48a3d6-38f2-479d-b07d-f19a453f977c

NMRShiftDB Database

Reaxys Registry

PDBeChem Database

MetaCyc Database

ACToR Database

CompTox Database

Registration numbers

Properties

Safety Information

Corrosive to metals, category 1

Skin corrosion, categories 1A,1B,1C

Serious eye damage, category 1

Pharmacology Properties

no known allergens

Properties

Related Proteins

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

DrugBank

DB03659

Drug Groups

experimental

Description

Butylamine is an organic compound, specifically, an amine. This colourless liquid is one of the four isomeric amines of butane, the others being sec-butylamine, tert-butylamine and isobutylamine. At standard temperature and pressure, n-butylamine is a liquid having the fishy, ammonia-like odor common to amines. The liquid acquires a yellow colour upon storage in air. It is soluble in all organic solvents. [Wikipedia]

Toxicity

Oral rat LD₅₀ is 366 mg/kg.

External Links

• [Wikipedia]

Wikipedia

N-Butylamine

Sigma Aldrich

W313009

Packaging
1 kg in glass bottle
4 kg in steel drum
1 sample in glass bottle
8, 20 kg in comp drum

471305

Packaging
1, 2, 2.5 L in glass bottle
18 L packaged in closed-head composite drums; 25 mL, 250 mL, 2 L packaged in glass bottles
18 L in comp drum
25, 250 mL in glass bottle

ChEBI

CHEBI:43799

A primary aliphatic amine that is butane substituted by an amino group at position 1.

Molecule Details

References

PubChem Literature

No Data Available

Click here to submit data

References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

Synonyms

IUPAC name

butan-1-amine

IUPAC Traditional name

butylamine

References

PubChem Literature

No Data Available

Click here to submit data

Bioactivity

PubChem BioAssay

Registration numbers

Beilstein Number

605269

MDL Number

MFCD00011690

Council of Europe Number

524

Flavis Number

11.003

CAS Number

109-73-9

PubChem SID

24901477248707171609667574650803050139441

EC Number

FEMA ID

Merck Index

PubChem CID

CHEMBL

Unique Ingredient Identifier

CHEBI ID

MeSH Name

DrugBank ID

Wikipedia Title

Gmelin ID

Chemspider ID

BRENDA Database

4.1.1.176.3.1.64.3.2.91.4.3.101.4.9.16.3.2.136.3.2.113.5.3.163.5.1.392.3.2.133.5.1.481.4.3.224.3.1.22.6.1.186.3.2.10

Patent number

EP1669349US2005250830US2006122226US2006167316EP1422218WO2006021974EP1072599US2006094042EP1900365EP1813596WO2005121154WO2006136407US2008033055EP1997812

UniProt Database

A8AA61Q9AXQ9O50105Q6CNG7A6URC0C4KGY0Q9SC80Q8ZT09Q8TXD7Q6CG56C3MYN2C5A5L0Q8U407Q8PV89Q9AXR0

SABIO-RK Database

8364669812693118172405

BKMS React Database

1042482412273258921487134669127784

SureChEMBL Database

SCHEMBL8559

PubMed Citation Links

237345902347044416387436

BRENDA Ligand Database

2148711277843258910424824122734669

MetaboLights Database

MTBLS872MTBLS2887MTBLS4012MTBLS591MTBLS150MTBLS2878

Protein Data Bank

4lkm1ym23k5d

Golm Database

cb48a3d6-38f2-479d-b07d-f19a453f977c

NMRShiftDB Database

Reaxys Registry

PDBeChem Database

MetaCyc Database

ACToR Database

CompTox Database

Properties

Safety Information

Corrosive to metals, category 1

Skin corrosion, categories 1A,1B,1C

Serious eye damage, category 1

Pharmacology Properties

no known allergens

Molecule Details

DrugBank

DB03659

Drug Groups

experimental

Description

Toxicity

Oral rat LD₅₀ is 366 mg/kg.

External Links

• [Wikipedia]

Wikipedia

N-Butylamine

Sigma Aldrich

W313009

Packaging
1 kg in glass bottle
4 kg in steel drum
1 sample in glass bottle
8, 20 kg in comp drum

471305

Packaging
1, 2, 2.5 L in glass bottle
18 L packaged in closed-head composite drums; 25 mL, 250 mL, 2 L packaged in glass bottles
18 L in comp drum
25, 250 mL in glass bottle

ChEBI

CHEBI:43799

A primary aliphatic amine that is butane substituted by an amino group at position 1.

Molecule

ID:3316