[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methanamine hydrochloride

• ChemBase ID: 33096
• Molecular Formular: C12H16ClN3O
• Molecular Mass: 253.72794
• Monoisotopic Mass: 253.09818983
• SMILES: c1(nc2c(o1)cccc2)N1CC(CC1)CN.Cl
• Canonical SMILES: NCC1CCN(C1)c1nc2c(o1)cccc2.Cl
• InChI: InChI=1S/C12H15N3O.ClH/c13-7-9-5-6-15(8-9)12-14-10-3-1-2-4-11(10)16-12;/h1-4,9H,5-8,13H2;1H
• InChIKey: IYFRVKYXOREQBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methanamine hydrochloride
• IUPAC Traditional name: [1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methanamine hydrochloride
• Synonyms: [1-(1,3-Benzoxazol-2-yl)pyrrolidin-3-yl]-methylamine hydrochloride

Database IDs

• MDL Number: MFCD11696359
• PubChem SID: 160996403
• PubChem CID: 44118425

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6308454
• LogD (pH = 7.4): -0.95428574
• Log P: 1.3809259
• Molar Refractivity: 62.125 cm^3
• Polarizability: 24.97132 Å^3
• Polar Surface Area: 55.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false