[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methanol

• ChemBase ID: 37938
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: N1=C(CC(O1)CO)C(C)C
• Canonical SMILES: OCC1ON=C(C1)C(C)C
• InChI: InChI=1S/C7H13NO2/c1-5(2)7-3-6(4-9)10-8-7/h5-6,9H,3-4H2,1-2H3
• InChIKey: FPXNMBMOFWRJTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
• IUPAC Traditional name: (3-isopropyl-4,5-dihydro-1,2-oxazol-5-yl)methanol
• Synonyms: (3-Isopropyl-4,5-dihydroisoxazol-5-yl)methanol; (3-isopropyl-4,5-dihydro-5-isoxazolyl)methanol

Database IDs

• CAS Number: 1142210-97-6
• MDL Number: MFCD12028399
• PubChem SID: 161001245
• PubChem CID: 25220777

CALCULATED PROPERTIES

• Acid pKa: 14.57316
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0252614
• LogD (pH = 7.4): 1.0449917
• Log P: 1.0452492
• Molar Refractivity: 37.803 cm^3
• Polarizability: 14.953321 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false