1-[bis(2-methylaziridin-1-yl)phosphoroso]-2-methylaziridine

• ChemBase ID: 111524
• Molecular Formular: C9H18N3OP
• Molecular Mass: 215.232481
• Monoisotopic Mass: 215.11874884
• SMILES: CC1CN1P(=O)(N1CC1C)N1CC1C
• Canonical SMILES: CC1CN1P(=O)(N1CC1C)N1CC1C
• InChI: InChI=1S/C9H18N3OP/c1-7-4-10(7)14(13,11-5-8(11)2)12-6-9(12)3/h7-9H,4-6H2,1-3H3
• InChIKey: AVUYXHYHTTVPRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[bis(2-methylaziridin-1-yl)phosphoroso]-2-methylaziridine
• IUPAC Traditional name: metepa
• Synonyms: TRIS[1-(2-METHYL)AZIRIDINYL]PHOSPHINE OXIDE; ?Methaphoxide; ?Metapoxide; ?Methyl aphoxide; ?METEPA; ?Trimethylaziridinylphosphine oxide; ?Tris(1,2-propylene)phosphoramide; ?Tris(2-methyl-1-aziridinyl)phosphine oxide; Metepa

Database IDs

• CAS Number: 57-39-6
• PubChem SID: 162098145
• PubChem CID: 60976
• Chemspider ID: 54938
• KEGG ID: C19556
• Wikipedia Title: Metepa

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.66753525
• LogD (pH = 7.4): -0.6675252
• Log P: -0.66752505
• Molar Refractivity: 55.9877 cm^3
• Polarizability: 22.986923 Å^3
• Polar Surface Area: 26.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless liquid
• Boiling Point: 90-92 °C (0.15-0.3 mmHg)

Safety Information

• LD50: 136 mg/kg (male rat, oral); 213 mg/kg (female rat, oral)

DETAILS

MP Biomedicals - 05219653

MP Biomedicals Rare Chemical collection