4-amino-4-methylpentan-2-one; oxalic acid

• ChemBase ID: 141989
• Molecular Formular: C8H15NO5
• Molecular Mass: 205.2084
• Monoisotopic Mass: 205.09502259
• SMILES: CC(=O)CC(C)(C)N.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CC(=O)CC(N)(C)C
• InChI: InChI=1S/C6H13NO.C2H2O4/c1-5(8)4-6(2,3)7;3-1(4)2(5)6/h4,7H2,1-3H3;(H,3,4)(H,5,6)
• InChIKey: PABISXFQAHDPMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-4-methylpentan-2-one; oxalic acid
• IUPAC Traditional name: diacetonamine; oxalic acid
• Synonyms: 4-Amino-4-methyl-2-pentanone hydrogenoxalate; Diacetonamine hydrogenoxalate; 4-氨基-4-甲基-2-戊酮草酸盐; 双丙酮胺 草酸氢盐

Database IDs

• CAS Number: 625-04-7
• EC Number: 210-876-8
• MDL Number: MFCD00013013
• PubChem SID: 24882552; 162236221
• PubChem CID: 69360

CALCULATED PROPERTIES

• Acid pKa: 18.748894
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9058213
• LogD (pH = 7.4): -2.4353135
• Log P: 0.116314396
• Molar Refractivity: 33.3109 cm^3
• Polarizability: 13.379135 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-130 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 90%
• Linear Formula: CH3COCH2C(CH3)2NH2·HO2CCO2H

DETAILS

Sigma Aldrich - 633437

Packaging
25 g in glass bottle