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5227-51-0 molecular structure
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1-methylazepane-2-carboxylic acid

ChemBase ID: 310508
Molecular Formular: C8H15NO2
Molecular Mass: 157.2102
Monoisotopic Mass: 157.11027873
SMILES and InChIs

SMILES:
N1(C(C(=O)O)CCCCC1)C
Canonical SMILES:
OC(=O)C1CCCCCN1C
InChI:
InChI=1S/C8H15NO2/c1-9-6-4-2-3-5-7(9)8(10)11/h7H,2-6H2,1H3,(H,10,11)
InChIKey:
ZIXXDILCCSWEGB-UHFFFAOYSA-N

Cite this record

CBID:310508 http://www.chembase.cn/molecule-310508.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methylazepane-2-carboxylic acid
IUPAC Traditional name
1-methylazepane-2-carboxylic acid
Synonyms
1-methylazepane-2-carboxylic acid
CAS Number
5227-51-0
MDL Number
MFCD00457602

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.5556521  LogD (pH = 7.4) -1.5557948 
Log P -1.5555907  Molar Refractivity 42.561 cm3
Polarizability 16.785397 Å3 Polar Surface Area 40.54 Å2
Acid pKa 1.9408306  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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