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

• ChemBase ID: 33159
• Molecular Formular: C9H10Cl2N2O
• Molecular Mass: 233.0945
• Monoisotopic Mass: 232.01701831
• SMILES: n1c2c(oc1CN)cc(c(c2)Cl)C.Cl
• Canonical SMILES: NCc1oc2c(n1)cc(c(c2)C)Cl.Cl
• InChI: InChI=1S/C9H9ClN2O.ClH/c1-5-2-8-7(3-6(5)10)12-9(4-11)13-8;/h2-3H,4,11H2,1H3;1H
• InChIKey: MOYJWBXVVCQFNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11696391
• PubChem SID: 160996466
• PubChem CID: 44118448

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.13767667
• LogD (pH = 7.4): 1.3865656
• Log P: 1.6362664
• Molar Refractivity: 50.3695 cm^3
• Polarizability: 20.819035 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false