(1S)-8-(diphenylphosphanyl)-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase ID: 301329
• Molecular Formular: C22H22NP
• Molecular Mass: 331.390541
• Monoisotopic Mass: 331.14898634
• SMILES: c1ccc(cc1)P(c1ccccc1)c1cccc2c1[C@H](CCC2)N
• Canonical SMILES: N[C@H]1CCCc2c1c(ccc2)P(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H22NP/c23-20-15-7-9-17-10-8-16-21(22(17)20)24(18-11-3-1-4-12-18)19-13-5-2-6-14-19/h1-6,8,10-14,16,20H,7,9,15,23H2/t20-/m0/s1
• InChIKey: KTWOFTBMHDQUEE-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-8-(diphenylphosphanyl)-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC Traditional name: (1S)-8-(diphenylphosphanyl)-1,2,3,4-tetrahydronaphthalen-1-amine
• Synonyms: (S)-1-Amino-8-diphenylphosphino-1,2,3,4-tetrahydronaphthalene; (S)-(+)-8-Diphenylphosphino-1,2,3,4-tetrahydro-1-naphthylamine

Database IDs

• MDL Number: MFCD17013991

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7778989
• LogD (pH = 7.4): 3.161592
• Log P: 5.0687
• Molar Refractivity: 102.2781 cm^3
• Polarizability: 40.41284 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 127-133°C
• Optical Rotation: +60 (c=0.5 in chloroform)

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97+%