methyl 2-{[4-(aminomethyl)phenyl]formamido}acetate hydrochloride

• ChemBase ID: 261429
• Molecular Formular: C11H15ClN2O3
• Molecular Mass: 258.7014
• Monoisotopic Mass: 258.07712003
• SMILES: C(=O)(NCC(=O)OC)c1ccc(cc1)CN.Cl
• Canonical SMILES: NCc1ccc(cc1)C(=O)NCC(=O)OC.Cl
• InChI: InChI=1S/C11H14N2O3.ClH/c1-16-10(14)7-13-11(15)9-4-2-8(6-12)3-5-9;/h2-5H,6-7,12H2,1H3,(H,13,15);1H
• InChIKey: KTXBGEVIYUMOLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[4-(aminomethyl)phenyl]formamido}acetate hydrochloride
• IUPAC Traditional name: methyl 2-{[4-(aminomethyl)phenyl]formamido}acetate hydrochloride
• Synonyms: methyl 2-{[4-(aminomethyl)phenyl]formamido}acetate hydrochloride

Database IDs

• MDL Number: MFCD12912885
• PubChem SID: 164317339
• PubChem CID: 45791798

CALCULATED PROPERTIES

• Acid pKa: 14.862141
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1777692
• LogD (pH = 7.4): -2.1473775
• Log P: -0.20279202
• Molar Refractivity: 59.3602 cm^3
• Polarizability: 22.835981 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): -0.185

Product Information

• Purity: 95%