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101581-90-2 molecular structure
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(1S,2R)-1,2-diphenyl-2-[(propan-2-yl)amino]ethan-1-ol

ChemBase ID: 138662
Molecular Formular: C17H21NO
Molecular Mass: 255.35474
Monoisotopic Mass: 255.1623143
SMILES and InChIs

SMILES:
CC(C)N[C@H](c1ccccc1)[C@H](c1ccccc1)O
Canonical SMILES:
CC(N[C@@H]([C@H](c1ccccc1)O)c1ccccc1)C
InChI:
InChI=1S/C17H21NO/c1-13(2)18-16(14-9-5-3-6-10-14)17(19)15-11-7-4-8-12-15/h3-13,16-19H,1-2H3/t16-,17+/m1/s1
InChIKey:
ILABSMRKFLZNPK-SJORKVTESA-N

Cite this record

CBID:138662 http://www.chembase.cn/molecule-138662.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R)-1,2-diphenyl-2-[(propan-2-yl)amino]ethan-1-ol
IUPAC Traditional name
(1S,2R)-2-(isopropylamino)-1,2-diphenylethanol
Synonyms
erythro-2-(Isopropylamino)-1,2-diphenylethanol
赤型-2-(异丙基氨基)-1,2-二苯基乙醇
CAS Number
101581-90-2
MDL Number
MFCD00274232
PubChem SID
24868153
162232913
PubChem CID
688271

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
444944 external link Add to cart Please log in.
Data Source Data ID
PubChem 688271 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.775959  H Acceptors
H Donor LogD (pH = 5.5) 0.3038266 
LogD (pH = 7.4) 1.4825398  Log P 3.4588828 
Molar Refractivity 78.7187 cm3 Polarizability 31.33177 Å3
Polar Surface Area 32.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
147-151 °C(lit.) expand Show data source
Optical Rotation
[α]23/D +5.3°, 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
(CH3)2CHNHCH(C6H5)CH(C6H5)OH expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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