oxalic acid; {[4-(1H-imidazol-1-ylmethyl)phenyl]methyl}(methyl)amine

• ChemBase ID: 101262
• Molecular Formular: C14H17N3O4
• Molecular Mass: 291.30248
• Monoisotopic Mass: 291.12190604
• SMILES: n1cn(cc1)Cc1ccc(cc1)CNC.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CNCc1ccc(cc1)Cn1cncc1
• InChI: InChI=1S/C12H15N3.C2H2O4/c1-13-8-11-2-4-12(5-3-11)9-15-7-6-14-10-15;3-1(4)2(5)6/h2-7,10,13H,8-9H2,1H3;(H,3,4)(H,5,6)
• InChIKey: AIQAEMDKVTYASZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid; {[4-(1H-imidazol-1-ylmethyl)phenyl]methyl}(methyl)amine
• IUPAC Traditional name: oxalic acid; {[4-(imidazol-1-ylmethyl)phenyl]methyl}(methyl)amine
• Synonyms: 4-(1H-imidazol-1-ylmethyl)-N-methylbenzylamine 1.5 oxalate 0.5 hydrate

Database IDs

• CAS Number: 910036-84-9
• MDL Number: MFCD09064952
• PubChem SID: 162087946
• PubChem CID: 24229491

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3621275
• LogD (pH = 7.4): -0.95390016
• Log P: 1.3612738
• Molar Refractivity: 61.7701 cm^3
• Polarizability: 23.721334 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%