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27489-62-9 molecular structure
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(1r,4r)-4-aminocyclohexan-1-ol

ChemBase ID: 16351
Molecular Formular: C6H13NO
Molecular Mass: 115.17352
Monoisotopic Mass: 115.09971404
SMILES and InChIs

SMILES:
[C@@H]1(CC[C@@H](CC1)N)O
Canonical SMILES:
N[C@@H]1CC[C@H](CC1)O
InChI:
InChI=1S/C6H13NO/c7-5-1-3-6(8)4-2-5/h5-6,8H,1-4,7H2/t5-,6-
InChIKey:
IMLXLGZJLAOKJN-IZLXSQMJSA-N

Cite this record

CBID:16351 http://www.chembase.cn/molecule-16351.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1r,4r)-4-aminocyclohexan-1-ol
IUPAC Traditional name
(1r,4r)-4-aminocyclohexan-1-ol
Synonyms
trans-4-Hydroxycyclohexylamine
trans-4-Aminocyclohexanol
trans-4-Aminocyclohexanol
反-4-氨基环已醇
CAS Number
27489-62-9
EC Number
248-492-8
MDL Number
MFCD00067698
PubChem SID
160979658
PubChem CID
81293

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 81293 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.25663  H Acceptors
H Donor LogD (pH = 5.5) -3.2356453 
LogD (pH = 7.4) -2.7809699  Log P -0.21290687 
Molar Refractivity 32.6025 cm3 Polarizability 13.196873 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
110°C expand Show data source
110-113°C expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3259 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
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
Purity
98% expand Show data source
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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