(1H-1,3-benzodiazol-5-ylmethyl)(methyl)amine; bis(oxalic acid)

• ChemBase ID: 101282
• Molecular Formular: C13H15N3O8
• Molecular Mass: 341.2735
• Monoisotopic Mass: 341.08591446
• SMILES: n1c2c([nH]c1)ccc(c2)CNC.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.OC(=O)C(=O)O.CNCc1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C9H11N3.2C2H2O4/c1-10-5-7-2-3-8-9(4-7)12-6-11-8;2*3-1(4)2(5)6/h2-4,6,10H,5H2,1H3,(H,11,12);2*(H,3,4)(H,5,6)
• InChIKey: HDQRBNFLWRHBAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-1,3-benzodiazol-5-ylmethyl)(methyl)amine; bis(oxalic acid)
• IUPAC Traditional name: (1H-1,3-benzodiazol-5-ylmethyl)(methyl)amine; bis(oxalic acid)
• Synonyms: N-methyl-(1H-benzimidazol-5-ylmethyl)amine dioxalate

Database IDs

• CAS Number: 910036-85-0
• MDL Number: MFCD09025842
• PubChem SID: 162086840
• PubChem CID: 18525786

CALCULATED PROPERTIES

• Acid pKa: 12.21986
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6452675
• LogD (pH = 7.4): -1.3581632
• Log P: 0.81785285
• Molar Refractivity: 48.2165 cm^3
• Polarizability: 19.905529 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%