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25912-50-9 molecular structure
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3-aminocyclohexane-1-carboxylic acid

ChemBase ID: 87646
Molecular Formular: C7H13NO2
Molecular Mass: 143.18362
Monoisotopic Mass: 143.09462866
SMILES and InChIs

SMILES:
O=C(C1CC(CCC1)N)O
Canonical SMILES:
NC1CCCC(C1)C(=O)O
InChI:
InChI=1S/C7H13NO2/c8-6-3-1-2-5(4-6)7(9)10/h5-6H,1-4,8H2,(H,9,10)
InChIKey:
CKTUXQBZPWBFDX-UHFFFAOYSA-N

Cite this record

CBID:87646 http://www.chembase.cn/molecule-87646.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-aminocyclohexane-1-carboxylic acid
IUPAC Traditional name
3-aminocyclohexane-1-carboxylic acid
Synonyms
3-Aminocyclohexanecarboxylic acid
CAS Number
25912-50-9
MDL Number
MFCD00059562
PubChem SID
162074686
PubChem CID
544887

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 544887 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.460894  H Acceptors
H Donor LogD (pH = 5.5) -1.8972485 
LogD (pH = 7.4) -1.8667186  Log P -1.8671275 
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

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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INTERNET

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