(2S)-2-(2-chloroacetamido)-3-(4-hydroxyphenyl)propanoic acid

• ChemBase ID: 109687
• Molecular Formular: C11H12ClNO4
• Molecular Mass: 257.67028
• Monoisotopic Mass: 257.04548555
• SMILES: OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• InChI: InChI=1S/C11H12ClNO4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6H2,(H,13,15)(H,16,17)/t9-/m0/s1
• InChIKey: GDOGSOZOUAVIFX-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-chloroacetamido)-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-(2-chloroacetamido)-3-(4-hydroxyphenyl)propanoic acid
• Synonyms: CHLOROACETYL-L-TYROSINE; N-Chloroacetyl-L-tyrosine; N-(2-乙酰氯)-L-酪氨酸

Database IDs

• CAS Number: 1145-56-8
• EC Number: 214-544-3
• MDL Number: MFCD00002390
• PubChem SID: 162089234; 24892444
• PubChem CID: 2724332

CALCULATED PROPERTIES

• Acid pKa: 3.611109
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7544404
• LogD (pH = 7.4): -2.2122846
• Log P: 1.1302402
• Molar Refractivity: 61.2942 cm^3
• Polarizability: 23.818672 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C11H12ClNO4

DETAILS

MP Biomedicals - 05212209

MP Biomedicals Rare Chemical collection