2-({2-[(dimethylamino)methyl]phenyl}sulfanyl)-5-methylaniline dihydrochloride

• ChemBase ID: 154416
• Molecular Formular: C16H22Cl2N2S
• Molecular Mass: 345.33028
• Monoisotopic Mass: 344.08807507
• SMILES: Cc1ccc(c(c1)N)Sc1ccccc1CN(C)C.Cl.Cl
• Canonical SMILES: CN(Cc1ccccc1Sc1ccc(cc1N)C)C.Cl.Cl
• InChI: InChI=1S/C16H20N2S.2ClH/c1-12-8-9-16(14(17)10-12)19-15-7-5-4-6-13(15)11-18(2)3;;/h4-10H,11,17H2,1-3H3;2*1H
• InChIKey: GSBZMNLLLNHKDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(dimethylamino)methyl]phenyl}sulfanyl)-5-methylaniline dihydrochloride
• IUPAC Traditional name: 2-({2-[(dimethylamino)methyl]phenyl}sulfanyl)-5-methylaniline dihydrochloride
• Synonyms: 2-(2′-Amino-4′-methylphenylthio)-N,N-dimethylbenzylamine dihydrochloride; MADAM dihydrochloride

Database IDs

• CAS Number: 411208-45-2
• MDL Number: MFCD07370142
• PubChem SID: 24724543; 162248555
• PubChem CID: 16078988

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1129802
• LogD (pH = 7.4): 2.8908718
• Log P: 3.7878876
• Molar Refractivity: 87.0264 cm^3
• Polarizability: 32.96933 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: ~18 mg/mL
• Apperance: white

Safety Information

• Storage Condition: desiccated; protect from light; under inert gas
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C16H22Cl2N2S

DETAILS

Sigma Aldrich - M8193

Biochem/physiol Actions
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