4-{12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosan-13-yl}morpholine

• ChemBase ID: 141229
• Molecular Formular: C24H40NO3P
• Molecular Mass: 421.553061
• Monoisotopic Mass: 421.27458078
• SMILES: C1CCC2C(C1)CCC1C2C2C3CCCCC3CCC2OP(O1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)P1OC2CCC3C(C2C2C(O1)CCC1C2CCCC1)CCCC3
• InChI: InChI=1S/C24H40NO3P/c1-3-7-19-17(5-1)9-11-21-23(19)24-20-8-4-2-6-18(20)10-12-22(24)28-29(27-21)25-13-15-26-16-14-25/h17-24H,1-16H2
• InChIKey: YEXACWBKUOEFKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{12,14-dioxa-13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosan-13-yl}morpholine
• IUPAC Traditional name: 4-{12,14-dioxa-13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosan-13-yl}morpholine
• Synonyms: (S)-(+)-(3,5-Dioxa-4-phosphacyclohepta[2,1-a;3,4-a′]dinaphthalen-4-yl)morpholine; (S)-(+)-(3,5-二氧杂-4-磷杂环庚二烯并[2,1-a;3,4-a′]二萘-4-基)吗啉

Database IDs

• CAS Number: 1044553-58-3
• MDL Number: MFCD08276866
• PubChem SID: 24884740; 162235464
• PubChem CID: 71310586

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1714725
• LogD (pH = 7.4): 4.7233815
• Log P: 4.7382
• Molar Refractivity: 116.8591 cm^3
• Polarizability: 46.88331 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233-239 °C

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C24H20NO3P

DETAILS

Sigma Aldrich - 665487

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