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40571-86-6 molecular structure
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(1R,2R)-2-(benzylamino)cyclohexan-1-ol

ChemBase ID: 297456
Molecular Formular: C13H19NO
Molecular Mass: 205.29606
Monoisotopic Mass: 205.14666423
SMILES and InChIs

SMILES:
c1ccc(cc1)CN[C@@H]1CCCC[C@H]1O
Canonical SMILES:
O[C@@H]1CCCC[C@H]1NCc1ccccc1
InChI:
InChI=1S/C13H19NO/c15-13-9-5-4-8-12(13)14-10-11-6-2-1-3-7-11/h1-3,6-7,12-15H,4-5,8-10H2/t12-,13-/m1/s1
InChIKey:
NJNCYFUGUYIMEQ-CHWSQXEVSA-N

Cite this record

CBID:297456 http://www.chembase.cn/molecule-297456.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2R)-2-(benzylamino)cyclohexan-1-ol
IUPAC Traditional name
(1R,2R)-2-(benzylamino)cyclohexan-1-ol
Synonyms
trans-2-(Benzylamino)cyclohexanol
反-2-苄氨基环己醇
CAS Number
40571-86-6
MDL Number
MFCD00145421
PubChem SID
180682987
PubChem CID
2724650

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 2724650 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.603972  H Acceptors
H Donor LogD (pH = 5.5) -0.9238779 
LogD (pH = 7.4) 0.13265422  Log P 2.2559617 
Molar Refractivity 61.6817 cm3 Polarizability 24.65497 Å3
Polar Surface Area 32.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
67-70°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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