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233772-38-8 molecular structure
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(2S)-1,1,3-triphenylpropan-2-amine

ChemBase ID: 139855
Molecular Formular: C21H21N
Molecular Mass: 287.39814
Monoisotopic Mass: 287.16739968
SMILES and InChIs

SMILES:
c1ccc(cc1)C[C@@H](C(c1ccccc1)c1ccccc1)N
Canonical SMILES:
N[C@H](C(c1ccccc1)c1ccccc1)Cc1ccccc1
InChI:
InChI=1S/C21H21N/c22-20(16-17-10-4-1-5-11-17)21(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20-21H,16,22H2/t20-/m0/s1
InChIKey:
HPRWGZYKYRRJNU-FQEVSTJZSA-N

Cite this record

CBID:139855 http://www.chembase.cn/molecule-139855.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-1,1,3-triphenylpropan-2-amine
IUPAC Traditional name
(2S)-1,1,3-triphenylpropan-2-amine
Synonyms
(S)-(-)-1-Benzyl-2,2-diphenylethylamine
(S)-(-)-1-苄基-2,2-二苯基乙胺
CAS Number
233772-38-8
MDL Number
MFCD03093526
PubChem SID
162234103
24879409
PubChem CID
9925949

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
554529 external link Add to cart Please log in.
Data Source Data ID
PubChem 9925949 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9442911  LogD (pH = 7.4) 2.5658648 
Log P 4.9593534  Molar Refractivity 92.8908 cm3
Polarizability 36.57333 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
75-79 °C(lit.) expand Show data source
Optical Rotation
[α]20/D -8°, c = 1 in chloroform 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
26-36 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
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Linear Formula
(C6H5)2CHCH(NH2)CH2C6H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 554529 external link
Packaging
500 mg in glass bottle
Legal Information
A Product of Onyx Scientific, U.K.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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