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134575-13-6 molecular structure
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(1R,5S,6R)-3-azabicyclo[3.1.0]hexan-6-ylmethanol

ChemBase ID: 51878
Molecular Formular: C6H11NO
Molecular Mass: 113.15764
Monoisotopic Mass: 113.08406398
SMILES and InChIs

SMILES:
[C@@H]12[C@@H]([C@H]1CO)CNC2
Canonical SMILES:
OC[C@@H]1[C@@H]2[C@H]1CNC2
InChI:
InChI=1S/C6H11NO/c8-3-6-4-1-7-2-5(4)6/h4-8H,1-3H2/t4-,5+,6+
InChIKey:
YGYOQZPGFXHQMW-FMCRUOTFSA-N

Cite this record

CBID:51878 http://www.chembase.cn/molecule-51878.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,5S,6R)-3-azabicyclo[3.1.0]hexan-6-ylmethanol
IUPAC Traditional name
(1R,5S,6R)-3-azabicyclo[3.1.0]hexan-6-ylmethanol
Synonyms
(1R,5S,6R)-3-Azabicyclo[3.1.0]hexan-6-ylmethanol
CAS Number
134575-13-6
289037-48-5
MDL Number
MFCD11099879
PubChem SID
162056641
PubChem CID
15713442

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15713442 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.448525  H Acceptors
H Donor LogD (pH = 5.5) -4.2757363 
LogD (pH = 7.4) -4.0675154  Log P -1.0371357 
Molar Refractivity 31.1747 cm3 Polarizability 12.470543 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
117 - 119°C expand Show data source
118 - 119 °C expand Show data source
118-119°C expand Show data source
Hydrophobicity(logP)
-1.337 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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