methyl 4-[(carbamimidoylsulfanyl)methyl]benzoate hydrobromide

• ChemBase ID: 255048
• Molecular Formular: C10H13BrN2O2S
• Molecular Mass: 305.19142
• Monoisotopic Mass: 303.98811067
• SMILES: C(=N)(SCc1ccc(C(=O)OC)cc1)N.Br
• Canonical SMILES: COC(=O)c1ccc(cc1)CSC(=N)N.Br
• InChI: InChI=1S/C10H12N2O2S.BrH/c1-14-9(13)8-4-2-7(3-5-8)6-15-10(11)12;/h2-5H,6H2,1H3,(H3,11,12);1H
• InChIKey: VTHQEXFLCMZPBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(carbamimidoylsulfanyl)methyl]benzoate hydrobromide
• IUPAC Traditional name: methyl 4-[(carbamimidoylsulfanyl)methyl]benzoate hydrobromide
• Synonyms: methyl 4-({[amino(imino)methyl]thio}methyl)benzoate hydrobromide

Database IDs

• MDL Number: MFCD02130300
• PubChem SID: 164310958
• PubChem CID: 2770503

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.37679172
• LogD (pH = 7.4): -0.30253655
• Log P: 2.0376327
• Molar Refractivity: 71.6664 cm^3
• Polarizability: 23.384108 Å^3
• Polar Surface Area: 76.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.113

Product Information

• Purity: 95%