(1S,2S)-1-phenyl-2-{13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-13-yl}propan-1-amine

• ChemBase ID: 301580
• Molecular Formular: C31H28NP
• Molecular Mass: 445.534481
• Monoisotopic Mass: 445.19593653
• SMILES: C[C@@H]([C@H](c1ccccc1)N)P1Cc2ccc3ccccc3c2c2c(ccc3c2cccc3)C1
• Canonical SMILES: N[C@H]([C@@H](P1Cc2ccc3c(c2c2c(C1)ccc1c2cccc1)cccc3)C)c1ccccc1
• InChI: InChI=1S/C31H28NP/c1-21(31(32)24-11-3-2-4-12-24)33-19-25-17-15-22-9-5-7-13-27(22)29(25)30-26(20-33)18-16-23-10-6-8-14-28(23)30/h2-18,21,31H,19-20,32H2,1H3/t21-,31+/m0/s1
• InChIKey: GHVNQKVIMXNHBB-JCOAXYOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-1-phenyl-2-{13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-13-yl}propan-1-amine
• IUPAC Traditional name: (1S,2S)-1-phenyl-2-{13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-13-yl}propan-1-amine
• Synonyms: (1S,2S)-(+)-1-[(4R,11bS)-3H-Dinaphtho[2,1-c:1',2'-e]phosphepin-4(5H)-yl]-1-phenyl-2-propylamine

Database IDs

• CAS Number: 1092064-04-4
• MDL Number: MFCD11045441

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8158662
• LogD (pH = 7.4): 4.749446
• Log P: 7.2226
• Molar Refractivity: 144.7864 cm^3
• Polarizability: 59.07697 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300°C
• Optical Rotation: +305 (c=1 in methanol)

Safety Information

• Storage Warning: Air Sensitive
• TSCA Listed: 否

Product Information

• Purity: 97+%