3-({[(2-aminoethyl)carbamoyl]amino}methyl)benzoic acid hydrochloride

• ChemBase ID: 275262
• Molecular Formular: C11H16ClN3O3
• Molecular Mass: 273.71604
• Monoisotopic Mass: 273.08801907
• SMILES: C(=O)(NCc1cc(C(=O)O)ccc1)NCCN.Cl
• Canonical SMILES: NCCNC(=O)NCc1cccc(c1)C(=O)O.Cl
• InChI: InChI=1S/C11H15N3O3.ClH/c12-4-5-13-11(17)14-7-8-2-1-3-9(6-8)10(15)16;/h1-3,6H,4-5,7,12H2,(H,15,16)(H2,13,14,17);1H
• InChIKey: JBELIKQPMJHPOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(2-aminoethyl)carbamoyl]amino}methyl)benzoic acid hydrochloride
• IUPAC Traditional name: 3-({[(2-aminoethyl)carbamoyl]amino}methyl)benzoic acid hydrochloride
• Synonyms: 3-({[(2-aminoethyl)carbamoyl]amino}methyl)benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD18917306
• PubChem SID: 164331172
• PubChem CID: 54593605

CALCULATED PROPERTIES

• Acid pKa: 4.0304375
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.6054952
• LogD (pH = 7.4): -2.6006048
• Log P: -2.5966134
• Molar Refractivity: 62.7546 cm^3
• Polarizability: 23.9269 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): -1.75

Product Information

• Purity: 95%