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1192066-93-5 molecular structure
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1-amino-4-methoxycyclohexane-1-carboxylic acid

ChemBase ID: 291215
Molecular Formular: C8H15NO3
Molecular Mass: 173.2096
Monoisotopic Mass: 173.10519335
SMILES and InChIs

SMILES:
O=C(C1(N)CCC(OC)CC1)O
Canonical SMILES:
COC1CCC(CC1)(N)C(=O)O
InChI:
InChI=1S/C8H15NO3/c1-12-6-2-4-8(9,5-3-6)7(10)11/h6H,2-5,9H2,1H3,(H,10,11)
InChIKey:
CZDTYMLTDRWGBJ-UHFFFAOYSA-N

Cite this record

CBID:291215 http://www.chembase.cn/molecule-291215.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-amino-4-methoxycyclohexane-1-carboxylic acid
IUPAC Traditional name
1-amino-4-methoxycyclohexane-1-carboxylic acid
Synonyms
1-Amino-4-methoxycyclohexanecarboxylic acid
CAS Number
1192066-93-5
MDL Number
MFCD18969038
PubChem SID
180676746
PubChem CID
11171252

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD230918 Please log in.
Data Source Data ID
PubChem 11171252 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.3763876  H Acceptors
H Donor LogD (pH = 5.5) -2.126269 
LogD (pH = 7.4) -2.1275415  Log P -2.126126 
Molar Refractivity 43.4781 cm3 Polarizability 17.513292 Å3
Polar Surface Area 72.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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