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933445-51-3 molecular structure
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(1R,3R)-3-aminocyclohexane-1-carboxylic acid

ChemBase ID: 796383
Molecular Formular: C7H13NO2
Molecular Mass: 143.18362
Monoisotopic Mass: 143.09462866
SMILES and InChIs

SMILES:
[C@@H]1(C[C@@H](CCC1)N)C(=O)O
Canonical SMILES:
N[C@@H]1CCC[C@H](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)/t5-,6-/m1/s1
InChIKey:
CKTUXQBZPWBFDX-PHDIDXHHSA-N

Cite this record

CBID:796383 http://www.chembase.cn/molecule-796383.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,3R)-3-aminocyclohexane-1-carboxylic acid
IUPAC Traditional name
(1R,3R)-3-aminocyclohexane-1-carboxylic acid
Synonyms
(1R,3R)-3-AMinocyclohexanecarboxylic acid
CAS Number
933445-51-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O2548 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

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

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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