2-{13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaen-13-yl}ethan-1-amine

• ChemBase ID: 140718
• Molecular Formular: C24H22NP
• Molecular Mass: 355.411941
• Monoisotopic Mass: 355.14898634
• SMILES: c1ccc2c(c1)ccc1c2c2c(ccc3c2cccc3)CP(C1)CCN
• Canonical SMILES: NCCP1Cc2ccc3c(c2c2c(C1)ccc1c2cccc1)cccc3
• InChI: InChI=1S/C24H22NP/c25-13-14-26-15-19-11-9-17-5-1-3-7-21(17)23(19)24-20(16-26)12-10-18-6-2-4-8-22(18)24/h1-12H,13-16,25H2
• InChIKey: PXDLCEFIOZLJLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaen-13-yl}ethan-1-amine
• IUPAC Traditional name: 2-{13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaen-13-yl}ethanamine
• Synonyms: 2-[(11bS)-3H-Binaphtho[2,1-c:1',2'-e]phosphepin-4(5H)-yl]ethylamine; 2-[(11bR)-3H-Binaphtho[2,1-c:1',2'-e]phosphepin-4(5H)-yl]ethylamine; 2-[(11bS)-3H-Binaphtho[2,1-c:1′,2′-e]phosphepin-4(5H)-yl]ethanamine; 2-[(11bS)-3H-联萘并[2,1-c:1′,2′-e]磷杂庚英-4(5H)-基]乙胺

Database IDs

• CAS Number: 1053659-64-5; 1092064-00-0
• MDL Number: MFCD11045442
• PubChem SID: 162234958
• PubChem CID: 46177751

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5537668
• LogD (pH = 7.4): 2.241306
• Log P: 4.9975
• Molar Refractivity: 116.1126 cm^3
• Polarizability: 47.59278 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-70 °C

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97+%
• Empirical Formula (Hill Notation): C24H22NP

DETAILS

Sigma Aldrich - 697370

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