(1S,2S)-1,2-diphenyl-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}ethan-1-amine

• ChemBase ID: 141326
• Molecular Formular: C36H30NP
• Molecular Mass: 507.603861
• Monoisotopic Mass: 507.2115866
• SMILES: c1ccc(cc1)[C@@H]([C@H](c1ccccc1)P1Cc2ccc3ccccc3c2c2c(ccc3c2cccc3)C1)N
• Canonical SMILES: N[C@H]([C@@H](P1Cc2ccc3c(c2c2c(C1)ccc1c2cccc1)cccc3)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H30NP/c37-35(27-13-3-1-4-14-27)36(28-15-5-2-6-16-28)38-23-29-21-19-25-11-7-9-17-31(25)33(29)34-30(24-38)22-20-26-12-8-10-18-32(26)34/h1-22,35-36H,23-24,37H2/t35-,36-/m0/s1
• InChIKey: YHBAPPMVVCHAQC-ZPGRZCPFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-1,2-diphenyl-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}ethan-1-amine
• IUPAC Traditional name: (1S,2S)-1,2-diphenyl-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}ethanamine
• Synonyms: (1S,2S)-2-[(4R,11bS)-3H-dinaphtho[2,1-c:1′,2′-e]phosphepin-4(5H)-yl]-1,2-diphenylethylamine; (1S,2S)-2-[(4R,11bS)-3H-Dinaphtho[2,1-c:1',2'-e]phosphepin-4(5H)-yl]-1,2-diphenylethylamine; (1S,2S)-2-[(4R,11bS)-3H-二萘并[2,1-c:1′,2′-e]磷杂庚英-4(5H)-基]-1,2-二苯乙胺

Database IDs

• CAS Number: 1092064-02-2
• MDL Number: MFCD11045437
• PubChem SID: 162235560
• PubChem CID: 46177749

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.2648687
• LogD (pH = 7.4): 6.272417
• Log P: 8.6567
• Molar Refractivity: 164.6504 cm^3
• Polarizability: 66.87638 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 91-96 °C
• Optical Rotation: [α]22/D +162°, c = 0.5 in chloroform

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 3
• Risk Statements: 11-36/37/38; 36/37/38
• Safety Statements: 26; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H228-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 3

Product Information

• Purity: 97+%
• Empirical Formula (Hill Notation): C36H30NP

DETAILS

Sigma Aldrich - 696943

Packaging
100 mg in glass bottle
Legal Information
Sold under license from Kanata Chemical Technologies Inc. for research purposes only.