(5-tert-butyl-1,3-benzoxazol-2-yl)methanamine hydrochloride

• ChemBase ID: 33175
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: n1c2c(oc1CN)ccc(c2)C(C)(C)C.Cl
• Canonical SMILES: NCc1oc2c(n1)cc(cc2)C(C)(C)C.Cl
• InChI: InChI=1S/C12H16N2O.ClH/c1-12(2,3)8-4-5-10-9(6-8)14-11(7-13)15-10;/h4-6H,7,13H2,1-3H3;1H
• InChIKey: LDYXJXZCEGYJPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-tert-butyl-1,3-benzoxazol-2-yl)methanamine hydrochloride
• IUPAC Traditional name: (5-tert-butyl-1,3-benzoxazol-2-yl)methanamine hydrochloride
• Synonyms: (5-tert-Butyl-1,3-benzoxazol-2-yl)methylamine hydrochloride

Database IDs

• MDL Number: MFCD11696396
• PubChem SID: 160996482
• PubChem CID: 44118452

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.29198873
• LogD (pH = 7.4): 1.8151294
• Log P: 2.0638566
• Molar Refractivity: 59.1894 cm^3
• Polarizability: 24.506754 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