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218964-42-2 molecular structure
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rel-(1R,2S)-2-(methylamino)cyclohexan-1-ol hydrochloride

ChemBase ID: 810462
Molecular Formular: C7H16ClNO
Molecular Mass: 165.66104
Monoisotopic Mass: 165.09204182
SMILES and InChIs

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

Cite this record

CBID:810462 http://www.chembase.cn/molecule-810462.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
rel-(1R,2S)-2-(methylamino)cyclohexan-1-ol hydrochloride
IUPAC Traditional name
rel-(1R,2S)-2-(methylamino)cyclohexan-1-ol hydrochloride
Synonyms
CIS-2-METHYLAMINO-CYCLOHEXANOL HYDROCHLORIDE
CAS Number
218964-42-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29112 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29112 external link Add to cart Please log in.
Data Source Data ID

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

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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