diphenyl(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylmethanol

• ChemBase ID: 151274
• Molecular Formular: C22H21NO
• Molecular Mass: 315.40824
• Monoisotopic Mass: 315.1623143
• SMILES: c1ccc(cc1)C(c1ccccc1)([C@@H]1Cc2ccccc2CN1)O
• Canonical SMILES: OC(c1ccccc1)(c1ccccc1)[C@H]1NCc2c(C1)cccc2
• InChI: InChI=1S/C22H21NO/c24-22(19-11-3-1-4-12-19,20-13-5-2-6-14-20)21-15-17-9-7-8-10-18(17)16-23-21/h1-14,21,23-24H,15-16H2/t21-/m0/s1
• InChIKey: RHDBEHVNWCDLDP-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylmethanol
• IUPAC Traditional name: diphenyl(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylmethanol
• Synonyms: (S)-(-)-1,2,3,4-Tetrahydro-α,α-diphenyl-3-isoquinolinemethanol; (S)-(-)-1,2,3,4-四氢-α,α-二苯基-3-异喹啉甲醇

Database IDs

• CAS Number: 140408-82-8
• MDL Number: MFCD01863584
• PubChem SID: 162245430; 24873015
• PubChem CID: 11141600

CALCULATED PROPERTIES

• Acid pKa: 12.866793
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1997956
• LogD (pH = 7.4): 2.6757658
• Log P: 4.2349105
• Molar Refractivity: 97.5641 cm^3
• Polarizability: 38.29222 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-107 °C(lit.)
• Optical Rotation: [α]22/D -100°, c = 1 in methanol

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: 97%
• Empirical Formula (Hill Notation): C22H21NO

DETAILS

Sigma Aldrich - 496057

Packaging
1 g in glass bottle