3-(1,3-benzoxazol-2-yl)propan-1-amine hydrochloride

• ChemBase ID: 55179
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: c1cccc2c1oc(n2)CCCN.Cl
• Canonical SMILES: NCCCc1nc2c(o1)cccc2.Cl
• InChI: InChI=1S/C10H12N2O.ClH/c11-7-3-6-10-12-8-4-1-2-5-9(8)13-10;/h1-2,4-5H,3,6-7,11H2;1H
• InChIKey: STFABMGASHAZIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzoxazol-2-yl)propan-1-amine hydrochloride
• IUPAC Traditional name: 3-(1,3-benzoxazol-2-yl)propan-1-amine hydrochloride
• Synonyms: [3-(1,3-Benzoxazol-2-yl)propyl]amine hydrochloride

Database IDs

• CAS Number: 76712-84-0
• MDL Number: MFCD13857387
• PubChem SID: 162059942
• PubChem CID: 54759016

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9754046
• LogD (pH = 7.4): -1.4502248
• Log P: 1.0444742
• Molar Refractivity: 49.9779 cm^3
• Polarizability: 20.81772 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false