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144054-70-6 molecular structure
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(2S)-2-amino-3,3-dimethyl-1,1-diphenylbutan-1-ol

ChemBase ID: 144695
Molecular Formular: C18H23NO
Molecular Mass: 269.38132
Monoisotopic Mass: 269.17796436
SMILES and InChIs

SMILES:
CC(C)(C)[C@@H](C(c1ccccc1)(c1ccccc1)O)N
Canonical SMILES:
N[C@H](C(c1ccccc1)(c1ccccc1)O)C(C)(C)C
InChI:
InChI=1S/C18H23NO/c1-17(2,3)16(19)18(20,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16,20H,19H2,1-3H3/t16-/m0/s1
InChIKey:
HZIHDWNOPKIOCK-INIZCTEOSA-N

Cite this record

CBID:144695 http://www.chembase.cn/molecule-144695.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3,3-dimethyl-1,1-diphenylbutan-1-ol
IUPAC Traditional name
(2S)-2-amino-3,3-dimethyl-1,1-diphenylbutan-1-ol
Synonyms
(S)-(-)-2-Amino-3,3-dimethyl-1,1-diphenyl-1-butanol
(S)-(-)-2-氨基-3,3-二甲基-1,1-二苯基-1-丁醇
CAS Number
144054-70-6
MDL Number
MFCD03427198
PubChem SID
24879705
162238907
PubChem CID
10333308

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
557900 external link Add to cart Please log in.
Data Source Data ID
PubChem 10333308 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.869843  H Acceptors
H Donor LogD (pH = 5.5) 0.72202253 
LogD (pH = 7.4) 1.9293333  Log P 3.6602726 
Molar Refractivity 83.0096 cm3 Polarizability 33.174686 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
134-137 °C(lit.) expand Show data source
Optical Rotation
[α]20/D ~-171°, c = 1 in chloroform expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-35-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
99% expand Show data source
Linear Formula
(CH3)3CCH(NH2)C(C6H5)2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 557900 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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