CAS 78603-95-9 (S)-(-)-2-Amino-3-methyl-1,1-diphenyl-1-butanol (HCID 854145)

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Basic information

CAS: 78603-95-9
Standard SMILES: CC(C)[C@H](N)C(O)(c1ccccc1)c1ccccc1
InChIKey: LNQVZZGGOZBOQS-INIZCTEOSA-N
Molecular formula: C17H21NO
Average molar mass: 255.35 g/mol

Names & identifiers

Preferred name: (S)-(-)-2-Amino-3-methyl-1,1-diphenyl-1-butanol
IUPAC: (2S)-2-amino-3-methyl-1,1-diphenylbutan-1-ol
English name: (S)-(-)-2-Amino-3-methyl-1,1-diphenyl-1-butanol
Molecular formula: C17H21NO
Molecular weight: 255.36

Names & synonyms

78603-95-9(S)-(-)-2-Amino-3-methyl-1,1-diphenyl-1-butanolRefChem:407683624-860-7S-2-Amino-3-methyl-1,1-diphenylbutan-1-ol(S)-2-amino-3-methyl-1,1-diphenylbutan-1-ol(2S)-2-amino-3-methyl-1,1-diphenylbutan-1-olMFCD01318248(S)-2-Amino-1,1-diphenyl-3-methyl-1-butanol(2S)-2-amino-3-methyl-1,1-diphenyl-butan-1-olSCHEMBL607719(s)-2-amino-3-methyl-1,1-diphenyl-1-butanol

Show more names

1,1-Diphenyl-L-valinol4-anilino-3-(methylamino)butan-1-ol(S)-(-)-2-Amino-3-methyl-1,1-diphenyl-)-2-Amino-3-methyl-1,1-diphenyl-1-butanol(S)-2-Amino-3-methyl-1,1-diphenyl-1-butanol,99%e.e.(S)-(-)-2-Amino-3-methyl-1,1-diphenyl-1-butanol >(S)-2-Amino-3-methyl-1,1-diphenylbutan-1-ol, for synthesisBenzenemethanol, α-[(1S)-1-amino-2-methylpropyl]-α-phenyl-

FD1202AKOS004903158CS-W014609AC-23803DS-13478SY006698DB-075497A2504

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 46.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 19
Formal charge: 0
Complexity: 246

Physicochemical properties

Melting point: 95 · 95-99 °C(lit.)
Boiling point: 424.7 · 424.7±40.0 °C(Predicted)
Density: 1.074 · 1.074±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: not very sol water
form: powder to crystal
pka: 11.2 · 11.20±0.50(Predicted)
color: White to Almost white
optical activity: 20 · [α]20/D 132°, c = 1 in chloroform
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
hs_code: 29062990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338

Chemistry & industry

Applications

Uses(S)-(-)-2-Amino-3-methyl-1,1-diphenyl-1-butanol is a useful intermediate for the synthesis of amino alcohols.

Preparation methods

Preparation(S)-(-)-2-AMINO-3-METHYL-1,1-DIPHENYL-1-BUTANOL is prepared from valine methyl ester hydrochloride and excess Phenylmagnesium Bromide in 56% yield.