methyl[8,13,18-tris(2-carbamoylethyl)-3,14,19-tris(carbamoylmethyl)-4-{2-[(2-{[5-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl phosphonato]oxy}propyl)carbamoyl]ethyl}-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium

• ChemBase ID: 104330
• Molecular Formular: C63H91CoN13O14P
• Molecular Mass: 1344.382301
• Monoisotopic Mass: 1343.58780129
• SMILES: C[Co+]N1/C/2=C(/C)\C3=N/C(=C/C4=N/C(=C(/C)\C5=NC(C(CC(=O)N)C5(C)CCC(=O)NCC(C)OP(=O)([O-])OC5C(O)C(OC5CO)n5cnc6c5cc(C)c(C)c6)C1(C)C(C)(CC(=O)N)C2CCC(=O)N)/C(CCC(=O)N)C4(C)C)/C(CCC(=O)N)C3(C)CC(=O)N
• Canonical SMILES: OCC1OC(C(C1OP(=O)(OC(CNC(=O)CCC1(C)C2=NC(C1CC(=O)N)C1(C)N([Co+]C)/C(=C(/C)\C3=N/C(=C/C4=N/C(=C\2/C)/C(CCC(=O)N)C4(C)C)/C(C3(C)CC(=O)N)CCC(=O)N)/C(C1(C)CC(=O)N)CCC(=O)N)C)[O-])O)n1cnc2c1cc(C)c(c2)C
• InChI: InChI=1S/C62H90N13O14P.CH3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q;;+2/p-2
• InChIKey: JEWJRMKHSMTXPP-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[8,13,18-tris(2-carbamoylethyl)-3,14,19-tris(carbamoylmethyl)-4-{2-[(2-{[5-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl phosphonato]oxy}propyl)carbamoyl]ethyl}-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium
• IUPAC Traditional name: methyl[8,13,18-tris(2-carbamoylethyl)-3,14,19-tris(carbamoylmethyl)-4-{2-[(2-{[5-(5,6-dimethyl-1,3-benzodiazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl phosphonato]oxy}propyl)carbamoyl]ethyl}-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltylium
• Synonyms: METHYLCOBALAMIN

Database IDs

• CAS Number: 13422-55-4
• EC Number: 236-535-3
• PubChem SID: 162091623
• PubChem CID: 13307438

CALCULATED PROPERTIES

• Acid pKa: 1.8547493
• H Acceptors: 17
• H Donor: 9
• LogD (pH = 5.5): -3.5696182
• LogD (pH = 7.4): -3.5686991
• Log P: -3.345665
• Molar Refractivity: 336.6078 cm^3
• Polarizability: 134.56718 Å^3
• Polar Surface Area: 454.06 Å^2
• Rotatable Bonds: 27
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: <= 1493 - 1495 °C
• Boiling Point: <= 2900 °C at 1000 hPa
• Density: <= 8.85 - 8.9 g/cm^3 at 20 °C
• Vapor Pressure: ca. .00007 hPa at 1050 °C

Safety Information

• Storage Condition: 0°C, Desiccate, Protect from light
• RTECS: GG3745000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1318
• Hazard Class: 4.1
• Packing Group: III
• Australian Hazchem: 1Z
• Risk Statements: R:40-42/43-68
• Safety Statements: S:22-29-36/37/39-46-53
• EU Classification: F1
• EU Hazard Identification Number: 4.1B
• Emergency Response Guidebook(ERG) Number: 133

DETAILS

MP Biomedicals - 02155499

Crystalline