1H-indol-3-ylmethanamine; oxalic acid

• ChemBase ID: 75032
• Molecular Formular: C11H12N2O4
• Molecular Mass: 236.22398
• Monoisotopic Mass: 236.07970687
• SMILES: [nH]1c2ccccc2c(c1)CN.O=C(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.NCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C9H10N2.C2H2O4/c10-5-7-6-11-9-4-2-1-3-8(7)9;3-1(4)2(5)6/h1-4,6,11H,5,10H2;(H,3,4)(H,5,6)
• InChIKey: GZCDGMUUKMKBFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indol-3-ylmethanamine; oxalic acid
• IUPAC Traditional name: 1H-indol-3-ylmethanamine; oxalic acid
• Synonyms: 3-(Aminomethyl)-1H-indole oxalate; 1H-indol-3-ylmethylamine oxalate 0.5 hydrate

Database IDs

• CAS Number: 296775-93-4
• MDL Number: MFCD01863232
• PubChem SID: 162039950
• PubChem CID: 2733552

CALCULATED PROPERTIES

• Acid pKa: 15.978698
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.8091992
• LogD (pH = 7.4): -1.0640454
• Log P: 1.1977762
• Molar Refractivity: 45.6179 cm^3
• Polarizability: 19.00906 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%