4-(2-aminoethoxy)benzoic acid hydrochloride

• ChemBase ID: 12780
• Molecular Formular: C9H12ClNO3
• Molecular Mass: 217.64948
• Monoisotopic Mass: 217.05057093
• SMILES: c1c(ccc(c1)C(=O)O)OCCN.Cl
• Canonical SMILES: NCCOc1ccc(cc1)C(=O)O.Cl
• InChI: InChI=1S/C9H11NO3.ClH/c10-5-6-13-8-3-1-7(2-4-8)9(11)12;/h1-4H,5-6,10H2,(H,11,12);1H
• InChIKey: PZOHDHSGHJOFMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethoxy)benzoic acid hydrochloride
• IUPAC Traditional name: 4-(2-aminoethoxy)benzoic acid hydrochloride
• Synonyms: 4-(2-Amino-ethoxy)-benzoic acid hydrochloride

Database IDs

• CAS Number: 1050208-10-0
• MDL Number: MFCD06799734
• PubChem SID: 160976087
• PubChem CID: 17354187

CALCULATED PROPERTIES

• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.360712
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6106445
• LogD (pH = 7.4): -1.5911655
• Log P: -1.5884326
• Molar Refractivity: 47.7272 cm^3
• Polarizability: 18.555239 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false