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216394-07-9 molecular structure
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(1S,2S)-2-(benzyloxy)cyclohexan-1-amine

ChemBase ID: 140498
Molecular Formular: C13H19NO
Molecular Mass: 205.29606
Monoisotopic Mass: 205.14666423
SMILES and InChIs

SMILES:
c1ccc(cc1)CO[C@H]1CCCC[C@@H]1N
Canonical SMILES:
N[C@H]1CCCC[C@@H]1OCc1ccccc1
InChI:
InChI=1S/C13H19NO/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10,14H2/t12-,13-/m0/s1
InChIKey:
NTHNRYLIXJZHRZ-STQMWFEESA-N

Cite this record

CBID:140498 http://www.chembase.cn/molecule-140498.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S)-2-(benzyloxy)cyclohexan-1-amine
IUPAC Traditional name
(1S,2S)-2-(benzyloxy)cyclohexan-1-amine
Synonyms
(1S,2S)-(+)-1-Amino-2-benzyloxycyclohexane
(1S-trans)-(+)-2-(Phenylmethoxy)cyclohexanamine
(1S,2S)-(+)-2-Benzyloxycyclohexylamine
(1S)-trans-2-(Phenylmethoxy)cyclohexanamine
(1S,2S)-1-Amino-2-benzyloxycyclohexane
(1S,2S)-trans-2-Benzyloxycyclohexylamine
(1S,2S)-2-(Benzyloxy)cyclohexanamine
(1S,2S)-(+)-2-苄氧基环己胺
(1S)-反式-2-(苯基甲氧基)环己胺
(1S,2S)-1-氨基-2-苄氧基环己烷
(1S,2S)-反式-2-苄氧基环己胺
CAS Number
216394-07-9
MDL Number
MFCD01075753
Beilstein Number
8981794
PubChem SID
162234742
PubChem CID
11908838

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.54236853  LogD (pH = 7.4) 0.17696291 
Log P 2.4665077  Molar Refractivity 61.6583 cm3
Polarizability 24.728233 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
79-80°C/0.08mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
Density
1.02 expand Show data source
Refractive Index
1.5275 expand Show data source
Optical Rotation
+85 (neat) expand Show data source
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN2735 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
22-36/37/38 expand Show data source
34 expand Show data source
Safety Statements
26 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥95.5% (GC) expand Show data source
≥98.5% (GC) expand Show data source
96% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
ChiPros 99+%, ee 99% expand Show data source
Grade
produced by BASF expand Show data source
Optical Purity
enantiomeric excess: ≥98.5% expand Show data source
enantiomeric excess: 98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C13H19NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 671207 external link
Packaging
1, 5 g in glass bottle
Sigma Aldrich - 726524 external link
Packaging
5, 25 g in glass bottle
Legal Information
ChiPros is a registered trademark of BASF SE

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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