methyl 2-amino-3-(1H-imidazol-4-yl)propanoate

• ChemBase ID: 258106
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: n1c(CC(C(=O)OC)N)c[nH]c1
• Canonical SMILES: COC(=O)C(Cc1c[nH]cn1)N
• InChI: InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)
• InChIKey: BXRMEWOQUXOLDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3-(1H-imidazol-4-yl)propanoate
• IUPAC Traditional name: methyl 2-amino-3-(1H-imidazol-4-yl)propanoate
• Synonyms: methyl 2-amino-3-(1H-imidazol-4-yl)propanoate

Database IDs

• MDL Number: MFCD00044576
• PubChem SID: 164314016
• PubChem CID: 437593

CALCULATED PROPERTIES

• Acid pKa: 13.091594
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6195416
• LogD (pH = 7.4): -1.0021756
• Log P: -0.8651375
• Molar Refractivity: 42.2624 cm^3
• Polarizability: 16.839987 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.202

Product Information

• Purity: 95%