(4-methanesulfinylphenyl)methanamine hydrochloride

• ChemBase ID: 235558
• Molecular Formular: C8H12ClNOS
• Molecular Mass: 205.70498
• Monoisotopic Mass: 205.03281269
• SMILES: S(=O)(c1ccc(cc1)CN)C.Cl
• Canonical SMILES: NCc1ccc(cc1)S(=O)C.Cl
• InChI: InChI=1S/C8H11NOS.ClH/c1-11(10)8-4-2-7(6-9)3-5-8;/h2-5H,6,9H2,1H3;1H
• InChIKey: GHHQIVHJGZJKGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methanesulfinylphenyl)methanamine hydrochloride
• IUPAC Traditional name: (4-methanesulfinylphenyl)methanamine hydrochloride
• Synonyms: (4-methanesulfinylphenyl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD11100897
• PubChem SID: 164291468
• PubChem CID: 45926107

CALCULATED PROPERTIES

• Acid pKa: 19.368422
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1158125
• LogD (pH = 7.4): -1.9483296
• Log P: -0.16757111
• Molar Refractivity: 48.893 cm^3
• Polarizability: 19.130781 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): -0.497

Product Information

• Purity: 95%