methyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate hydrochloride

• ChemBase ID: 236776
• Molecular Formular: C10H12ClNO3
• Molecular Mass: 229.66018
• Monoisotopic Mass: 229.05057093
• SMILES: C1(Oc2c(NC1)cccc2)C(=O)OC.Cl
• Canonical SMILES: COC(=O)C1CNc2c(O1)cccc2.Cl
• InChI: InChI=1S/C10H11NO3.ClH/c1-13-10(12)9-6-11-7-4-2-3-5-8(7)14-9;/h2-5,9,11H,6H2,1H3;1H
• InChIKey: XIRKMYLCSJDQQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate hydrochloride
• Synonyms: methyl 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate hydrochloride

Database IDs

• CAS Number: 82756-71-6
• MDL Number: MFCD07308563
• PubChem SID: 164292686
• PubChem CID: 16244797

CALCULATED PROPERTIES

• Acid pKa: 18.117683
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9379334
• LogD (pH = 7.4): 0.9524728
• Log P: 0.9526614
• Molar Refractivity: 51.345 cm^3
• Polarizability: 19.572811 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 1.186

Product Information

• Purity: 95%
• Salt Data: HCl