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1776-53-0 molecular structure
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4-aminocyclohexane-1-carboxylic acid

ChemBase ID: 52744
Molecular Formular: C7H13NO2
Molecular Mass: 143.18362
Monoisotopic Mass: 143.09462866
SMILES and InChIs

SMILES:
C1(CCC(CC1)C(=O)O)N
Canonical SMILES:
NC1CCC(CC1)C(=O)O
InChI:
InChI=1S/C7H13NO2/c8-6-3-1-5(2-4-6)7(9)10/h5-6H,1-4,8H2,(H,9,10)
InChIKey:
DRNGLYHKYPNTEA-UHFFFAOYSA-N

Cite this record

CBID:52744 http://www.chembase.cn/molecule-52744.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-aminocyclohexane-1-carboxylic acid
IUPAC Traditional name
4-aminocyclohexane-1-carboxylic acid
Synonyms
cis-4-Aminocyclohexanecarboxylic acid
4-Amino-1-carboxycyclohexane
4-Aminocyclohexane-1-carboxylic acid
CAS Number
1776-53-0
3685-23-2
MDL Number
MFCD00191730
MFCD00191601
PubChem SID
162057507
PubChem CID
171560

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 171560 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.485382  H Acceptors
H Donor LogD (pH = 5.5) -1.8989682 
LogD (pH = 7.4) -1.8667433  Log P -1.8671877 
Molar Refractivity 37.1729 cm3 Polarizability 14.9515705 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
246 - 248°C expand Show data source
Hydrophobicity(logP)
-2.42 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Hygroscopic expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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