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20431-81-6 molecular structure
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(1S,2S)-2-(methylamino)cyclohexan-1-ol

ChemBase ID: 18714
Molecular Formular: C7H15NO
Molecular Mass: 129.2001
Monoisotopic Mass: 129.11536411
SMILES and InChIs

SMILES:
[C@H]1([C@@H](O)CCCC1)NC
Canonical SMILES:
CN[C@H]1CCCC[C@@H]1O
InChI:
InChI=1S/C7H15NO/c1-8-6-4-2-3-5-7(6)9/h6-9H,2-5H2,1H3/t6-,7-/m0/s1
InChIKey:
HILGAVODIXBHHR-BQBZGAKWSA-N

Cite this record

CBID:18714 http://www.chembase.cn/molecule-18714.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S)-2-(methylamino)cyclohexan-1-ol
IUPAC Traditional name
(1S,2S)-2-(methylamino)cyclohexan-1-ol
Synonyms
(1S,2S)-2-Methylamino-cyclohexanol
CAS Number
20431-81-6
MDL Number
MFCD08146658
PubChem SID
160982021
PubChem CID
6504200

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
020886 external link Add to cart Please log in.
Data Source Data ID
PubChem 6504200 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.605147  H Acceptors
H Donor LogD (pH = 5.5) -2.6920419 
LogD (pH = 7.4) -2.062337  Log P 0.5314885 
Molar Refractivity 37.0691 cm3 Polarizability 15.038956 Å3
Polar Surface Area 32.26 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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