2-(6-chloro-5-methyl-1,3-benzoxazol-2-yl)ethan-1-amine hydrochloride

• ChemBase ID: 33122
• Molecular Formular: C10H12Cl2N2O
• Molecular Mass: 247.12108
• Monoisotopic Mass: 246.03266837
• SMILES: n1c(oc2c1cc(c(c2)Cl)C)CCN.Cl
• Canonical SMILES: NCCc1oc2c(n1)cc(c(c2)Cl)C.Cl
• InChI: InChI=1S/C10H11ClN2O.ClH/c1-6-4-8-9(5-7(6)11)14-10(13-8)2-3-12;/h4-5H,2-3,12H2,1H3;1H
• InChIKey: YXDGVYRAQJKFPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-5-methyl-1,3-benzoxazol-2-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(6-chloro-5-methyl-1,3-benzoxazol-2-yl)ethanamine hydrochloride
• Synonyms: 2-(6-Chloro-5-methyl-1,3-benzoxazol-2-yl)-ethanamine hydrochloride

Database IDs

• MDL Number: MFCD11696375
• PubChem SID: 160996429
• PubChem CID: 44118439

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0882002
• LogD (pH = 7.4): 0.01808157
• Log P: 1.8732791
• Molar Refractivity: 55.0689 cm^3
• Polarizability: 22.582891 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false