CAS 1185301-13-6|[(3-Methyl-4,5-dihydroisoxazol-5-yl)methyl]amine hydrochloride|(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methanamine hydrochloride|(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methanamine hydr...

General Information

Structure

Molecular Formula

C₅H₁₁ClN₂O

Molecular Mass

150.60664

Exact Mass

150.05599066

Charge

InChI

InChI=1S/C5H10N2O.ClH/c1-4-2-5(3-6)8-7-4;/h5H,2-3,6H2,1H3;1H

InChIKey

UMNTWZSDXYQGMR-UHFFFAOYSA-N

Canonic Smiles

CC1=NOC(C1)CN.Cl

Isomeric Smiles

N1=C(CC(O1)CN)C.Cl

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

-3.2547765

LogD (pH = 7.4)

-2.0759473

Log P

-0.30515465

Molar Refractivity

30.2591

Polarizability

12.163895

Polar Surface Area

47.61

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

[(3-Methyl-4,5-dihydroisoxazol-5-yl)methyl]amine hydrochloride

IUPAC Traditional name

(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methanamine hydrochloride

IUPAC name

(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methanamine hydrochloride

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID

Registration numbers

Properties

Safety Information

TSCA Listed

false

Storage Warning

IRRITANT

MSDS Link

Download link

Properties

Related Proteins

No Data Available

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Academic Data

• Commercial Catalog

Names and Identifiers

• Synonyms

• IUPAC Traditional name

• IUPAC name

Registration numbers

• MDL Number

• CAS Number

• PubChem SID

• PubChem CID

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:38079