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101930-07-8 molecular structure
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(3R)-1-benzylpyrrolidin-3-ol

ChemBase ID: 89138
Molecular Formular: C11H15NO
Molecular Mass: 177.2429
Monoisotopic Mass: 177.11536411
SMILES and InChIs

SMILES:
N1(Cc2ccccc2)CC[C@H](C1)O
Canonical SMILES:
O[C@@H]1CCN(C1)Cc1ccccc1
InChI:
InChI=1S/C11H15NO/c13-11-6-7-12(9-11)8-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2/t11-/m1/s1
InChIKey:
YQMXOIAIYXXXEE-LLVKDONJSA-N

Cite this record

CBID:89138 http://www.chembase.cn/molecule-89138.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-1-benzylpyrrolidin-3-ol
IUPAC Traditional name
(3R)-1-benzylpyrrolidin-3-ol
Synonyms
(3R)-1-benzylpyrrolidin-3-ol
(R)-(+)-1-Benzyl-3-pyrrolidinol
(3R)-1-Benzylpyrrolidin-3-ol
(3R)-1-Benzyl-3-hydroxypyrrolidine
(R)-3-Hydroxy-1-benzylpyrrolidine
(R)-(+)-1-苄基-3-吡咯烷醇
CAS Number
101930-07-8
MDL Number
MFCD00075484
PubChem SID
24862729
162076022
PubChem CID
643472

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.846702  H Acceptors
H Donor LogD (pH = 5.5) -2.0453837 
LogD (pH = 7.4) -0.46866646  Log P 1.1727425 
Molar Refractivity 53.4596 cm3 Polarizability 20.963245 Å3
Polar Surface Area 23.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
116 °C/0.9 mmHg(lit.) expand Show data source
116/0.9°C expand Show data source
Flash Point
113 °C expand Show data source
113°C expand Show data source
235.4 °F expand Show data source
Density
1.07 expand Show data source
1.07 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.548(lit.) expand Show data source
Optical Rotation
[α]23/D +3.7°, c = 5 in methanol expand Show data source
Hydrophobicity(logP)
1.356 expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C11H15NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 366935 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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