4-(azepan-1-ylmethyl)-5-methyl-1,2-oxazole-3-carboxylic acid

• ChemBase ID: 31795
• Molecular Formular: C12H18N2O3
• Molecular Mass: 238.28292
• Monoisotopic Mass: 238.13174245
• SMILES: c1(c(c(on1)C)CN1CCCCCC1)C(=O)O
• Canonical SMILES: Cc1onc(c1CN1CCCCCC1)C(=O)O
• InChI: InChI=1S/C12H18N2O3/c1-9-10(11(12(15)16)13-17-9)8-14-6-4-2-3-5-7-14/h2-8H2,1H3,(H,15,16)
• InChIKey: QFKKRPOPMAWEBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azepan-1-ylmethyl)-5-methyl-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 4-(azepan-1-ylmethyl)-5-methyl-1,2-oxazole-3-carboxylic acid
• Synonyms: 4-Azepan-1-ylmethyl-5-methyl-isoxazole-3-carboxylic acid; 4-(azepan-1-ylmethyl)-5-methylisoxazole-3-carboxylic acid

Database IDs

• CAS Number: 893750-11-3
• MDL Number: MFCD06804406
• PubChem SID: 160995102
• PubChem CID: 16490701

CALCULATED PROPERTIES

• Acid pKa: 3.5090454
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9148087
• LogD (pH = 7.4): -0.925115
• Log P: -0.9126995
• Molar Refractivity: 64.8196 cm^3
• Polarizability: 24.148249 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false