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86906-05-0 molecular structure
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(2R)-2-amino-1,1,3-triphenylpropan-1-ol

ChemBase ID: 145198
Molecular Formular: C21H21NO
Molecular Mass: 303.39754
Monoisotopic Mass: 303.1623143
SMILES and InChIs

SMILES:
c1ccc(cc1)C[C@H](C(c1ccccc1)(c1ccccc1)O)N
Canonical SMILES:
N[C@@H](C(c1ccccc1)(c1ccccc1)O)Cc1ccccc1
InChI:
InChI=1S/C21H21NO/c22-20(16-17-10-4-1-5-11-17)21(23,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20,23H,16,22H2/t20-/m1/s1
InChIKey:
KBXBDYRXZGBOIH-HXUWFJFHSA-N

Cite this record

CBID:145198 http://www.chembase.cn/molecule-145198.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino-1,1,3-triphenylpropan-1-ol
IUPAC Traditional name
(2R)-2-amino-1,1,3-triphenylpropan-1-ol
Synonyms
(R)-(+)-2-Amino-1,1,3-triphenyl-1-propanol
(R)-2-AMino-1,1,3-triphenylpropan-1-ol
(R)-(+)-2-氨基-1,1,3-三苯基-1-丙醇
CAS Number
86906-05-0
MDL Number
MFCD02684326
PubChem SID
24879403
162239408
PubChem CID
7020525

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7020525 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.875298  H Acceptors
H Donor LogD (pH = 5.5) 1.0911945 
LogD (pH = 7.4) 2.205274  Log P 4.051103 
Molar Refractivity 94.2349 cm3 Polarizability 37.194054 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
142-144 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +85°, 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
97% expand Show data source
98% expand Show data source
Linear Formula
C6H5CH2CH(NH2)C(C6H5)2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 554472 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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