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133269-86-0 molecular structure
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(1R,2S)-2-(aminomethyl)cyclohexan-1-ol

ChemBase ID: 141641
Molecular Formular: C7H15NO
Molecular Mass: 129.2001
Monoisotopic Mass: 129.11536411
SMILES and InChIs

SMILES:
C1CC[C@H]([C@@H](C1)CN)O
Canonical SMILES:
NC[C@@H]1CCCC[C@H]1O
InChI:
InChI=1S/C7H15NO/c8-5-6-3-1-2-4-7(6)9/h6-7,9H,1-5,8H2/t6-,7+/m0/s1
InChIKey:
JGKFBZBVCAWDFD-NKWVEPMBSA-N

Cite this record

CBID:141641 http://www.chembase.cn/molecule-141641.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2S)-2-(aminomethyl)cyclohexan-1-ol
IUPAC Traditional name
(1R,2S)-2-(aminomethyl)cyclohexan-1-ol
Synonyms
(1R,2S)-(-)-trans-2-(Aminomethyl)cyclohexanol
(1R,2S)-(-)-反式-2-(氨甲基)环己醇
CAS Number
133269-86-0
MDL Number
MFCD15143638
PubChem SID
162235875
PubChem CID
2724658

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
689351 external link Add to cart Please log in.
Data Source Data ID
PubChem 2724658 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.911963  H Acceptors
H Donor LogD (pH = 5.5) -2.8687353 
LogD (pH = 7.4) -2.2021346  Log P 0.1436626 
Molar Refractivity 37.2345 cm3 Polarizability 15.038956 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥96.5% (GC) expand Show data source
97% expand Show data source
Optical Purity
enantiomeric excess: ≥97.5% expand Show data source
Empirical Formula (Hill Notation)
C7H15NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 689351 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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