(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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 78603-97-1
• MDL Number: MFCD03093529
• PubChem SID: 162245928; 24879413
• PubChem CID: 10945486

CALCULATED PROPERTIES

• Acid pKa: 12.886444
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6789881
• LogD (pH = 7.4): 1.7398107
• Log P: 3.6488867
• Molar Refractivity: 83.2895 cm^3
• Polarizability: 33.174694 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-136 °C(lit.)
• Flash Point: 118.4 °F; 48 °C
• Optical Rotation: [α]20/D -99°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• 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)2CHCH2CH(NH2)C(C6H5)2OH

DETAILS

Sigma Aldrich - 554561

Packaging
1 g in glass bottle