N-[(1R)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosan-13-amine

• ChemBase ID: 140824
• Molecular Formular: C28H42NO2P
• Molecular Mass: 455.612341
• Monoisotopic Mass: 455.29531622
• SMILES: C[C@H](c1ccccc1)NP1OC2CCC3CCCCC3C2C2C3CCCCC3CCC2O1
• Canonical SMILES: C[C@H](c1ccccc1)NP1OC2CCC3C(C2C2C(O1)CCC1C2CCCC1)CCCC3
• InChI: InChI=1S/C28H42NO2P/c1-19(20-9-3-2-4-10-20)29-32-30-25-17-15-21-11-5-7-13-23(21)27(25)28-24-14-8-6-12-22(24)16-18-26(28)31-32/h2-4,9-10,19,21-29H,5-8,11-18H2,1H3/t19-,21?,22?,23?,24?,25?,26?,27?,28?,32?/m1/s1
• InChIKey: MHUDLVFJNCDQDV-CZEVNSNQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosan-13-amine
• IUPAC Traditional name: N-[(1R)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosan-13-amine
• Synonyms: (+)-N-(1(R1-Phenylethyl)-dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-amine,.(11b,S); (S,R)-(+)-(3,5-Dioxa-4-phosphacyclohepta[2,1-a:3,4-a′]dinaphthalen-4-yl)-(1-phenylethyl)amine; (S,R)-(+)-(3,5-二氧杂-4-磷杂环庚二烯并[2,1-a:3,4-a′]二萘-4-基)-(1-苯基乙基)胺

Database IDs

• CAS Number: 422509-53-3
• MDL Number: MFCD04117689
• PubChem SID: 24884731; 162235064
• PubChem CID: 71310534

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7502673
• LogD (pH = 7.4): 3.7534935
• Log P: 7.39
• Molar Refractivity: 142.5342 cm^3
• Polarizability: 52.838116 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 213-220 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C28H25NO2P

DETAILS

Sigma Aldrich - 665347

Packaging
100, 500 mg in glass bottle
Legal Information
Sold under license from DSM for research purposes only.
Application
DSM MonoPhos Family of Highly Efficient Privileged Ligands