2-amino-3-({4-[bis(2-chloroethyl)amino]phenyl}sulfanyl)propanoic acid

• ChemBase ID: 289689
• Molecular Formular: C13H18Cl2N2O2S
• Molecular Mass: 337.26522
• Monoisotopic Mass: 336.04660419
• SMILES: O=C(O)C(N)CSc1ccc(N(CCCl)CCCl)cc1
• Canonical SMILES: ClCCN(c1ccc(cc1)SCC(C(=O)O)N)CCCl
• InChI: InChI=1S/C13H18Cl2N2O2S/c14-5-7-17(8-6-15)10-1-3-11(4-2-10)20-9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)
• InChIKey: VRZFIJYDEBTUJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-({4-[bis(2-chloroethyl)amino]phenyl}sulfanyl)propanoic acid
• IUPAC Traditional name: 2-amino-3-({4-[bis(2-chloroethyl)amino]phenyl}sulfanyl)propanoic acid
• Synonyms: 2-Amino-3-((4-(bis(2-chloroethyl)amino)phenyl)thio)propanoic acid

Database IDs

• CAS Number: 7147-15-1
• PubChem SID: 180675220
• PubChem CID: 4021651

CALCULATED PROPERTIES

• Acid pKa: 1.1341484
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.40895647
• LogD (pH = 7.4): 0.40139648
• Log P: 0.40913713
• Molar Refractivity: 85.915 cm^3
• Polarizability: 33.140022 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%