2-({[4-(propan-2-yloxy)phenyl]methyl}amino)acetic acid hydrochloride

• ChemBase ID: 120093
• Molecular Formular: C12H18ClNO3
• Molecular Mass: 259.72922
• Monoisotopic Mass: 259.09752112
• SMILES: C(=O)(O)CNCc1ccc(OC(C)C)cc1.Cl
• Canonical SMILES: CC(Oc1ccc(cc1)CNCC(=O)O)C.Cl
• InChI: InChI=1S/C12H17NO3.ClH/c1-9(2)16-11-5-3-10(4-6-11)7-13-8-12(14)15;/h3-6,9,13H,7-8H2,1-2H3,(H,14,15);1H
• InChIKey: MWGXNUUIWKCBLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[4-(propan-2-yloxy)phenyl]methyl}amino)acetic acid hydrochloride
• IUPAC Traditional name: {[(4-isopropoxyphenyl)methyl]amino}acetic acid hydrochloride
• Synonyms: 2-((4-isopropoxybenzyl)amino)acetic acid hydrochloride

Database IDs

• PubChem SID: 162214446
• PubChem CID: 51051824

CALCULATED PROPERTIES

• Acid pKa: 1.4227437
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.84606254
• LogD (pH = 7.4): -0.8482411
• Log P: -0.84610295
• Molar Refractivity: 61.0212 cm^3
• Polarizability: 24.089424 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl