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209983-96-0 molecular structure
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(3S)-3-amino-1-methylazepan-2-one

ChemBase ID: 801101
Molecular Formular: C7H14N2O
Molecular Mass: 142.19886
Monoisotopic Mass: 142.11061308
SMILES and InChIs

SMILES:
N1(C(=O)[C@H](CCCC1)N)C
Canonical SMILES:
N[C@H]1CCCCN(C1=O)C
InChI:
InChI=1S/C7H14N2O/c1-9-5-3-2-4-6(8)7(9)10/h6H,2-5,8H2,1H3/t6-/m0/s1
InChIKey:
GSUTYTQBQFQORF-LURJTMIESA-N

Cite this record

CBID:801101 http://www.chembase.cn/molecule-801101.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-amino-1-methylazepan-2-one
IUPAC Traditional name
(3S)-3-amino-1-methylazepan-2-one
Synonyms
(S)-3-Amino-1-methyl-azepan-2-one
CAS Number
209983-96-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O17398 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O17398 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.1244528  LogD (pH = 7.4) -1.5120037 
Log P -0.44474363  Molar Refractivity 39.5063 cm3
Polarizability 15.631624 Å3 Polar Surface Area 46.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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