[hydroxy(propan-2-yl)carbamoyl]formic acid

• ChemBase ID: 3068
• Molecular Formular: C5H9NO4
• Molecular Mass: 147.12926
• Monoisotopic Mass: 147.05315777
• SMILES: CC(C)N(O)C(=O)C(=O)O
• Canonical SMILES: CC(N(C(=O)C(=O)O)O)C
• InChI: InChI=1S/C5H9NO4/c1-3(2)6(10)4(7)5(8)9/h3,10H,1-2H3,(H,8,9)
• InChIKey: QVIOSGUKMDGWNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [hydroxy(propan-2-yl)carbamoyl]formic acid
• IUPAC Traditional name: C5H9NO4; [hydroxy(isopropyl)carbamoyl]formic acid
• Synonyms: N-Hydroxy-N-Isopropyloxamic Acid; [hydroxy(propan-2-yl)carbamoyl]formic acid

Database IDs

• MDL Number: MFCD19231928
• PubChem SID: 46506545; 160966514
• PubChem CID: 73284

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.785124
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7307887
• LogD (pH = 7.4): -3.586968
• Log P: -0.076816864
• Molar Refractivity: 32.0895 cm^3
• Polarizability: 12.505613 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.02
• LOG S: -0.8
• Solubility (Water): 2.35e+01 g/l

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): -0.46

Product Information

• Purity: 95%

DETAILS

DrugBank - DB03387

Drug information: experimental