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78603-97-1 molecular structure
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(2S)-2-amino-4-methyl-1,1-diphenylpentan-1-ol

ChemBase ID: 151781
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)CC(C)C
InChI:
InChI=1S/C18H23NO/c1-14(2)13-17(19)18(20,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17,20H,13,19H2,1-2H3/t17-/m0/s1
InChIKey:
XECSMDWXBMBRDE-KRWDZBQOSA-N

Cite this record

CBID:151781 http://www.chembase.cn/molecule-151781.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-4-methyl-1,1-diphenylpentan-1-ol
IUPAC Traditional name
(2S)-2-amino-4-methyl-1,1-diphenylpentan-1-ol
Synonyms
(S)-(-)-2-Amino-4-methyl-1,1-diphenyl-1-pentanol
(S)-(-)-2-氨基-4-甲基-1,1-二苯基-1-戊醇
CAS Number
78603-97-1
MDL Number
MFCD03093529
PubChem SID
162245928
24879413
PubChem CID
10945486

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
554561 external link Add to cart Please log in.
Data Source Data ID
PubChem 10945486 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.886444  H Acceptors
H Donor LogD (pH = 5.5) 0.6789881 
LogD (pH = 7.4) 1.7398107  Log P 3.6488867 
Molar Refractivity 83.2895 cm3 Polarizability 33.174694 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
132-136 °C(lit.) expand Show data source
Flash Point
118.4 °F expand Show data source
48 °C expand Show data source
Optical Rotation
[α]20/D -99°, 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
2 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)2CHCH2CH(NH2)C(C6H5)2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 554561 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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