3-(2,3-dihydro-1H-inden-5-yl)-1,2-oxazol-5-amine

• ChemBase ID: 267177
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: c1c(noc1N)c1cc2c(cc1)CCC2
• Canonical SMILES: Nc1onc(c1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C12H12N2O/c13-12-7-11(14-15-12)10-5-4-8-2-1-3-9(8)6-10/h4-7H,1-3,13H2
• InChIKey: DTDNADPDZXJANA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1H-inden-5-yl)-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-(2,3-dihydro-1H-inden-5-yl)-1,2-oxazol-5-amine
• Synonyms: 3-(2,3-dihydro-1H-inden-5-yl)-1,2-oxazol-5-amine

Database IDs

• MDL Number: MFCD11156295
• PubChem SID: 164323087
• PubChem CID: 28603402

CALCULATED PROPERTIES

• Acid pKa: 15.774953
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6388068
• LogD (pH = 7.4): 2.638916
• Log P: 2.6389174
• Molar Refractivity: 59.0991 cm^3
• Polarizability: 23.045303 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.88

Product Information

• Purity: 95%