3-[(dimethylamino)methyl]-4-methoxybenzoic acid hydrochloride

• ChemBase ID: 31843
• Molecular Formular: C11H16ClNO3
• Molecular Mass: 245.70264
• Monoisotopic Mass: 245.08187106
• SMILES: c1(cc(C(=O)O)ccc1OC)CN(C)C.Cl
• Canonical SMILES: COc1ccc(cc1CN(C)C)C(=O)O.Cl
• InChI: InChI=1S/C11H15NO3.ClH/c1-12(2)7-9-6-8(11(13)14)4-5-10(9)15-3;/h4-6H,7H2,1-3H3,(H,13,14);1H
• InChIKey: RVIADJYZYLLVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-4-methoxybenzoic acid hydrochloride
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-4-methoxybenzoic acid hydrochloride
• Synonyms: 3-Dimethylaminomethyl-4-methoxy-benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD11506619
• PubChem SID: 160995150
• PubChem CID: 46736545

CALCULATED PROPERTIES

• Acid pKa: 3.9215534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2867253
• LogD (pH = 7.4): -1.3473911
• Log P: -1.2823827
• Molar Refractivity: 58.3201 cm^3
• Polarizability: 22.222118 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false