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

• ChemBase ID: 33326
• Molecular Formular: C9H10Cl2N2O
• Molecular Mass: 233.0945
• Monoisotopic Mass: 232.01701831
• SMILES: n1c(oc2c1cccc2Cl)CCN.Cl
• Canonical SMILES: NCCc1nc2c(o1)c(Cl)ccc2.Cl
• InChI: InChI=1S/C9H9ClN2O.ClH/c10-6-2-1-3-7-9(6)13-8(12-7)4-5-11;/h1-3H,4-5,11H2;1H
• InChIKey: RUMFLWHFRZXQJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11696442
• PubChem SID: 160996633
• PubChem CID: 44118461

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
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false