2-[(prop-2-en-1-yl)amino]acetic acid hydrochloride

• ChemBase ID: 262763
• Molecular Formular: C5H10ClNO2
• Molecular Mass: 151.5914
• Monoisotopic Mass: 151.04000625
• SMILES: C(=O)(O)CNCC=C.Cl
• Canonical SMILES: C=CCNCC(=O)O.Cl
• InChI: InChI=1S/C5H9NO2.ClH/c1-2-3-6-4-5(7)8;/h2,6H,1,3-4H2,(H,7,8);1H
• InChIKey: AXXSLEVFYRBHPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(prop-2-en-1-yl)amino]acetic acid hydrochloride
• IUPAC Traditional name: allylglycine hydrochloride
• Synonyms: 2-(prop-2-en-1-ylamino)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD08061162
• PubChem SID: 164318673
• PubChem CID: 19364742

CALCULATED PROPERTIES

• Acid pKa: 2.1941698
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4543467
• LogD (pH = 7.4): -2.4559581
• Log P: -2.4542742
• Molar Refractivity: 29.9407 cm^3
• Polarizability: 11.756323 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.35

Product Information

• Purity: 95%