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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: 90758
Molecular Formular: C6H11NO
Molecular Mass: 113.15764
Monoisotopic Mass: 113.08406398
SMILES and InChIs

SMILES:
N1C[C@@H]2[C@@H]([C@@H]2C1)CO
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-FPFOFBBKSA-N

Cite this record

CBID:90758 http://www.chembase.cn/molecule-90758.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]hex-6-yl)methanol
(1R,5S,6R)-3-Aza-6-(hydroxymethyl)bicyclo[3.1.0]hexane 95+%
CAS Number
134575-13-6
PubChem SID
162077489
PubChem CID
15713442

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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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 Bioassay(PubChem)
Melting Point
118-119°C expand Show data source
Storage Warning
Harmful expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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