{11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0^{2,7}.0^{4,6}]trideca-1(9),11-dien-8-yl}methyl carbamate

• ChemBase ID: 102185
• Molecular Formular: C15H18N4O5
• Molecular Mass: 334.32722
• Monoisotopic Mass: 334.1277197
• SMILES: COC12C(COC(=O)N)C3=C(N1CC1NC21)C(=O)C(=C(N)C3=O)C
• Canonical SMILES: COC12C3NC3CN2C2=C(C1COC(=O)N)C(=O)C(=C(C2=O)C)N
• InChI: InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)
• InChIKey: NWIBSHFKIJFRCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0^{2,7}.0^{4,6}]trideca-1(9),11-dien-8-yl}methyl carbamate
• IUPAC Traditional name: mitomycin C
• Synonyms: Ametycin; 7-Amino-9-a-methoxymitosane; Mit-C; Mitocin-C; Mitomycinum; Mutamycin; MITOMYCIN C

Database IDs

• CAS Number: 50-07-7
• EC Number: 200-008-6
• PubChem SID: 162088084
• PubChem CID: 351727

CALCULATED PROPERTIES

• Acid pKa: -0.3018127
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.9682753
• LogD (pH = 7.4): -3.2154355
• Log P: -2.9575114
• Molar Refractivity: 83.2689 cm^3
• Polarizability: 31.659235 Å^3
• Polar Surface Area: 146.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• RTECS: CN0700000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• Hazard Class: 6.1
• Packing Group: II
• Australian Hazchem: 2XE
• Risk Statements: R:25-45
• Safety Statements: S:28-36/37/39-45-53
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154

DETAILS

MP Biomedicals - 02100498

Crystalline
Contains 2 mg/vial of pure mitomycin C. NOT FOR HUMAN USE!