CAS 328546-66-3|9-Amino-1,2,3,4-tetrahydro-5H-1,4-benzodiazepin-5-one|9-amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one|9-Amino-1,2,3,4-tetrahydro-1,4-benzo[e]diazepin-5-one|9-amino-2,3,4,5-tetrahy...

General Information

Structure

Molecular Formula

C₉H₁₁N₃O

Molecular Mass

177.20314

Exact Mass

177.09021199

Charge

InChI

InChI=1S/C9H11N3O/c10-7-3-1-2-6-8(7)11-4-5-12-9(6)13/h1-3,11H,4-5,10H2,(H,12,13)

InChIKey

XVHVPDMTBPMQAQ-UHFFFAOYSA-N

Canonic Smiles

O=C1NCCNc2c1cccc2N

Isomeric Smiles

N1c2c(cccc2C(=O)NCC1)N

Calculated Properties

JChem

Acid pKa

15.480483

H Acceptors

H Donor

LogD (pH = 5.5)

0.16710939

LogD (pH = 7.4)

0.1698543

Log P

0.1698894

Molar Refractivity

52.9583

Polarizability

18.406832

Polar Surface Area

67.15

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

9-Amino-1,2,3,4-tetrahydro-5H-1,4-benzodiazepin-5-one9-Amino-1,2,3,4-tetrahydro-1,4-benzo[e]diazepin-5-one

IUPAC Traditional name

9-amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one

IUPAC name

9-amino-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-one

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID

Registration numbers

Properties

Safety Information

Storage Warning

Irritant

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

暂无数据

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• Synonyms

• IUPAC Traditional name

• IUPAC name

Registration numbers

• MDL Number

• CAS Number

• PubChem CID

• PubChem SID

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:73569