2-(7-chloro-1,3-benzoxazol-2-yl)ethan-1-amine

• ChemBase ID: 306421
• Molecular Formular: C9H9ClN2O
• Molecular Mass: 196.63356
• Monoisotopic Mass: 196.0403406
• SMILES: n1c(oc2c1cccc2Cl)CCN
• Canonical SMILES: NCCc1nc2c(o1)c(Cl)ccc2
• InChI: InChI=1S/C9H9ClN2O/c10-6-2-1-3-7-9(6)13-8(12-7)4-5-11/h1-3H,4-5,11H2
• InChIKey: RIIOXUOPBHEYBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-chloro-1,3-benzoxazol-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(7-chloro-1,3-benzoxazol-2-yl)ethanamine
• Synonyms: 2-(7-chloro-1,3-benzoxazol-2-yl)ethanamine

Database IDs

• CAS Number: 1119449-48-7
• MDL Number: MFCD12030775

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6015569
• LogD (pH = 7.4): -0.4949775
• Log P: 1.3598577
• Molar Refractivity: 50.0277 cm^3
• Polarizability: 20.849396 Å^3
• Polar Surface Area: 52.05 Å^2