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114715-38-7 molecular structure
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(3R)-1-benzylpyrrolidin-3-amine

ChemBase ID: 89139
Molecular Formular: C11H16N2
Molecular Mass: 176.25814
Monoisotopic Mass: 176.13134852
SMILES and InChIs

SMILES:
N1(C[C@@H](CC1)N)Cc1ccccc1
Canonical SMILES:
N[C@@H]1CCN(C1)Cc1ccccc1
InChI:
InChI=1S/C11H16N2/c12-11-6-7-13(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9,12H2/t11-/m1/s1
InChIKey:
HBVNLKQGRZPGRP-LLVKDONJSA-N

Cite this record

CBID:89139 http://www.chembase.cn/molecule-89139.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-1-benzylpyrrolidin-3-amine
IUPAC Traditional name
(3R)-1-benzylpyrrolidin-3-amine
Synonyms
(3S)-1-Benzylpyrrolidin-3-amine, {[(3S)-3-Aminopyrrolidin-1-yl]methyl}benzene
(3S)-3-Amino-1-benzylpyrrolidine
(R)-(-)-1-Benzyl-3-aminopyrrolidine
(R)-1-Benzyl-3-aminopyrrolidine
(3R)-(-)-3-Amino-1-benzylpyrrolidine
(R)-(-)-1-BENZYL-3-AMINOPYRROLIDINE
(R)-(-)-1-苄基-3-氨基吡咯烷
(R)-(-)-1-苯甲基-3-氨基吡咯烷
CAS Number
114715-38-7
114715-39-8
MDL Number
MFCD00082638
MFCD00082766
Beilstein Number
6477592
PubChem SID
162076023
24878169
PubChem CID
1519354

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.4146807  LogD (pH = 7.4) -1.3265069 
Log P 1.0658606  Molar Refractivity 55.1171 cm3
Polarizability 21.906347 Å3 Polar Surface Area 29.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
100-105°C/3mm expand Show data source
101-103°C/3mm expand Show data source
278-279 °C(lit.) expand Show data source
Flash Point
140°C expand Show data source
140°C(284°F) expand Show data source
Density
1.020 expand Show data source
1.064 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5430 expand Show data source
1.5450 expand Show data source
n20/D 1.5450(lit.) expand Show data source
Optical Rotation
[α]20/D -1.99°, neat expand Show data source
-2 (neat) expand Show data source
Storage Warning
Air Sensitive expand Show data source
Corrosive/Irritant/Air Sensitive/Store under Argon expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN2735 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 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
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280-P305+P351+P338-P309-P310 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
Purity
95% expand Show data source
98% expand Show data source
99%, ee 99% expand Show data source
Empirical Formula (Hill Notation)
C11H16N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 536601 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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