{2,7-diamino-6-methyl-5,8-dioxo-1H,2H,3H,5H,8H-cyclohexa[b]pyrrolizin-9-yl}methyl carbamate

• ChemBase ID: 105803
• Molecular Formular: C14H16N4O4
• Molecular Mass: 304.30124
• Monoisotopic Mass: 304.11715501
• SMILES: CC1=C(N)C(=O)c2c(n3CC(N)Cc3c2COC(=O)N)C1=O
• Canonical SMILES: NC1Cn2c(C1)c(c1c2C(=O)C(=C(C1=O)N)C)COC(=O)N
• InChI: InChI=1S/C14H16N4O4/c1-5-10(16)13(20)9-7(4-22-14(17)21)8-2-6(15)3-18(8)11(9)12(5)19/h6H,2-4,15-16H2,1H3,(H2,17,21)
• InChIKey: SMCLMIIQNWUTHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2,7-diamino-6-methyl-5,8-dioxo-1H,2H,3H,5H,8H-cyclohexa[b]pyrrolizin-9-yl}methyl carbamate
• IUPAC Traditional name: {2,7-diamino-6-methyl-5,8-dioxo-1H,2H,3H-cyclohexa[b]pyrrolizin-9-yl}methyl carbamate
• Synonyms: Mutamycin; MITOMYCIN C

Database IDs

• CAS Number: 50-07-7
• EC Number: 200-008-6
• PubChem SID: 162087638
• PubChem CID: 4210

CALCULATED PROPERTIES

• Acid pKa: 14.934107
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.5985074
• LogD (pH = 7.4): -3.2488837
• Log P: -1.7082074
• Molar Refractivity: 79.259796 cm^3
• Polarizability: 29.370922 Å^3
• Polar Surface Area: 143.43 Å^2
• Rotatable Bonds: 3
• 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 - 02194532

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