2-[cyclopropyl(ethyl)amino]acetic acid hydrochloride

• ChemBase ID: 241829
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: C1(CC1)N(CC(=O)O)CC.Cl
• Canonical SMILES: CCN(C1CC1)CC(=O)O.Cl
• InChI: InChI=1S/C7H13NO2.ClH/c1-2-8(5-7(9)10)6-3-4-6;/h6H,2-5H2,1H3,(H,9,10);1H
• InChIKey: YMLRKMKALHOFGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[cyclopropyl(ethyl)amino]acetic acid hydrochloride
• IUPAC Traditional name: [cyclopropyl(ethyl)amino]acetic acid hydrochloride
• Synonyms: 2-[cyclopropyl(ethyl)amino]acetic acid hydrochloride

Database IDs

• MDL Number: MFCD22565939
• PubChem SID: 164297739
• PubChem CID: 71756891

CALCULATED PROPERTIES

• Acid pKa: 1.8759105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2395065
• LogD (pH = 7.4): -2.2402983
• Log P: -2.2394722
• Molar Refractivity: 38.0325 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): -1.255

Product Information

• Purity: 95%