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82017-41-2 molecular structure
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2-(cycloheptylamino)acetic acid

ChemBase ID: 33317
Molecular Formular: C9H17NO2
Molecular Mass: 171.23678
Monoisotopic Mass: 171.12592879
SMILES and InChIs

SMILES:
C(=O)(CNC1CCCCCC1)O
Canonical SMILES:
OC(=O)CNC1CCCCCC1
InChI:
InChI=1S/C9H17NO2/c11-9(12)7-10-8-5-3-1-2-4-6-8/h8,10H,1-7H2,(H,11,12)
InChIKey:
NPLBBQAAYSJEMO-UHFFFAOYSA-N

Cite this record

CBID:33317 http://www.chembase.cn/molecule-33317.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(cycloheptylamino)acetic acid
IUPAC Traditional name
(cycloheptylamino)acetic acid
Synonyms
N-cycloheptylglycine
(Cycloheptylamino)acetic acid
CAS Number
82017-41-2
MDL Number
MFCD09864605
PubChem SID
160996624
PubChem CID
21197386

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21197386 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.3390644  H Acceptors
H Donor LogD (pH = 5.5) -0.9426869 
LogD (pH = 7.4) -0.9425912  Log P -0.94250447 
Molar Refractivity 46.3932 cm3 Polarizability 18.621471 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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