(2S)-2-amino-3-methyl-1,1-diphenylbutan-1-ol

• ChemBase ID: 150257
• Molecular Formular: C17H21NO
• Molecular Mass: 255.35474
• Monoisotopic Mass: 255.1623143
• SMILES: CC(C)[C@@H](C(c1ccccc1)(c1ccccc1)O)N
• Canonical SMILES: N[C@H](C(c1ccccc1)(c1ccccc1)O)C(C)C
• InChI: InChI=1S/C17H21NO/c1-13(2)16(18)17(19,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,16,19H,18H2,1-2H3/t16-/m0/s1
• InChIKey: LNQVZZGGOZBOQS-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-methyl-1,1-diphenylbutan-1-ol
• IUPAC Traditional name: (2S)-2-amino-3-methyl-1,1-diphenylbutan-1-ol
• Synonyms: (S)-2-Amino-1,1-diphenyl-3-methyl-1-butanol; 1,1-Diphenyl-L-valinol; (S)-(-)-2-Amino-3-methyl-1,1-diphenyl-1-butanol; (S)-2-氨基-1,1-二苯基-3-甲基-1-丁醇; 1,1-二苯基-L-缬氨醇; (S)-(-)-2-氨基-3-甲基-1,1-二苯基-1-丁醇

Database IDs

• CAS Number: 78603-95-9
• MDL Number: MFCD01318248
• PubChem SID: 24879153; 162244418
• PubChem CID: 854145

CALCULATED PROPERTIES

• Acid pKa: 12.879378
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.30183846
• LogD (pH = 7.4): 1.2963921
• Log P: 3.2822719
• Molar Refractivity: 78.6115 cm^3
• Polarizability: 31.327772 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-99 °C(lit.)
• Optical Rotation: [α]20/D -132°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: (CH3)2CHCH(NH2)C(C6H5)2(OH)

DETAILS

Sigma Aldrich - 551015

Packaging
1, 5 g in glass bottle
Legal Information
A Product of Onyx Scientific, U.K.