Home > Compound List > Compound details
38345-66-3 molecular structure
click picture or here to close

(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-ol

ChemBase ID: 145161
Molecular Formular: C19H25NO
Molecular Mass: 283.4079
Monoisotopic Mass: 283.19361443
SMILES and InChIs

SMILES:
C[C@H](CN(C)C)[C@@](Cc1ccccc1)(c1ccccc1)O
Canonical SMILES:
CN(C[C@H]([C@](c1ccccc1)(Cc1ccccc1)O)C)C
InChI:
InChI=1S/C19H25NO/c1-16(15-20(2)3)19(21,18-12-8-5-9-13-18)14-17-10-6-4-7-11-17/h4-13,16,21H,14-15H2,1-3H3/t16-,19+/m1/s1
InChIKey:
INTCGJHAECYOBW-APWZRJJASA-N

Cite this record

CBID:145161 http://www.chembase.cn/molecule-145161.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-ol
IUPAC Traditional name
(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-ol
Synonyms
(2S,3R)-(+)-4-Dimethylamino-1,2-diphenyl-3-methyl-2-butanol
Dextrocarbinol base
(2S,3R)-(+)-4-Dimethylamino-3-methyl-1,2-diphenyl-2-butanol
Chirald®
(2S,3R)-(+)-4-Dimethylamino-3-methyl-1,2-diphenyl-2-butanol
(2S,3R)-(+)-4-二甲氨基-1,2-二苯基-3-甲基-2-丁醇
(2S,3R)-(+)-4-二甲氨基-1,2-二苯基-3-甲基-2-丁醇
CAS Number
38345-66-3
EC Number
253-893-6
MDL Number
MFCD00066214
Beilstein Number
2384178
PubChem SID
24864403
24853628
162239371
PubChem CID
688064

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 688064 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.731036  H Acceptors
H Donor LogD (pH = 5.5) 0.4646842 
LogD (pH = 7.4) 1.9437605  Log P 3.760494 
Molar Refractivity 89.1022 cm3 Polarizability 34.946842 Å3
Polar Surface Area 23.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
54-56 °C expand Show data source
54-56 °C(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Optical Rotation
[α]20/D +7.7±0.2°, c = 9.6% in ethanol expand Show data source
[α]21/D +8.2°, c = 10 in ethanol expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥97.0% (sum of enantiomers, GC) expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Linear Formula
C6H5CH2C(C6H5)(OH)CH(CH3)CH2N(CH3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 227404 external link
Packaging
10, 50 g in poly bottle
Legal Information
Chirald is a registered trademark of Sigma-Aldrich Co. LLC
Sigma Aldrich - 39180 external link
Other Notes
Used as chiral complexing agent in asymmetric alkylations and reductions1,2,3

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle