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328546-66-3 molecular structure
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9-amino-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-one

ChemBase ID: 73569
Molecular Formular: C9H11N3O
Molecular Mass: 177.20314
Monoisotopic Mass: 177.09021199
SMILES and InChIs

SMILES:
N1c2c(cccc2C(=O)NCC1)N
Canonical SMILES:
O=C1NCCNc2c1cccc2N
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

Cite this record

CBID:73569 http://www.chembase.cn/molecule-73569.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-amino-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-one
IUPAC Traditional name
9-amino-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
Synonyms
9-Amino-1,2,3,4-tetrahydro-1,4-benzo[e]diazepin-5-one
9-Amino-1,2,3,4-tetrahydro-5H-1,4-benzodiazepin-5-one
CAS Number
328546-66-3
MDL Number
MFCD03265458
PubChem SID
162038488
PubChem CID
2771745

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR01685 external link Add to cart Please log in.
Data Source Data ID
PubChem 2771745 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 0.1698894  Molar Refractivity 52.9583 cm3
Polarizability 18.406832 Å3 Polar Surface Area 67.15 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 15.480483  H Acceptors
H Donor LogD (pH = 5.5) 0.16710939 
LogD (pH = 7.4) 0.1698543 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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