Aquocobalamin
TL;DR: Aquocobalamin (CAS 13422-52-1) is a chemical compound with molecular formula C62H91CoN13O16P and molecular weight 1363.58 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
cobalt(3+);[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(4Z,9Z,14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl phosphate;hydroxide;hydrate
Also Known As: Aquocobalamin, Aquacobalamin, aquayayamycin, Aquacob(III)alamin, EINECS 236-534-8
| Molecular Formula | C62H91CoN13O16P |
|---|---|
| Molecular Weight | 1363.58 g/mol |
| LogP | 2.31134 |
| Topological Polar Surface Area | 526.42 Ų |
| Hydrogen Bond Donors | 9 |
| Hydrogen Bond Acceptors | 19 |
| Rotatable Bonds | 26 |
| Exact Mass | 1363.5776 |
| Heavy Atoms | 93 |
| Complexity | 3549.4182 |
Chemical Identifiers
| CAS Number | 13422-52-1 |
|---|---|
| SMILES | CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC\4(C(C5C6(C(C(C(=N6)/C(=C\7/C(C(C(=N7)/C=C\8/C(C(C(=N8)/C(=C4\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.O.[OH-].[Co+3] |
Product Overview
Aquocobalamin (CAS 13422-52-1), with molecular formula C62H91CoN13O16P and molecular weight 1363.58 g/mol. IUPAC: cobalt(3+);[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[(4Z,9Z,14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl phosphate;hydroxide;hydrate.
Chemical Property Profile of Aquocobalamin
Property Insights of Aquocobalamin
The XLogP value of 2.31134 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Aquocobalamin. The TPSA of 526.42 Ų indicates high polarity, suggesting Aquocobalamin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Aquocobalamin has 9 hydrogen bond donor(s) and 19 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Aquocobalamin?
The CAS number of Aquocobalamin is 13422-52-1.
What is the molecular formula of Aquocobalamin?
The molecular formula of Aquocobalamin is C62H91CoN13O16P.
What is the molecular weight of Aquocobalamin?
The molecular weight of Aquocobalamin is 1363.58 g/mol.
Where can I buy Aquocobalamin?
You can request a quote for Aquocobalamin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Aquocobalamin?
Yes, KEHONG BIO provides custom synthesis services for Aquocobalamin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.