N-[2,6-bis(2H3)methylphenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine

• ChemBase ID: 157444
• Molecular Formular: C12H16N2S
• Molecular Mass: 220.33384
• Monoisotopic Mass: 220.10341952
• SMILES: Cc1cccc(c1NC1=NCCCS1)C
• Canonical SMILES: Cc1cccc(c1NC1=NCCCS1)C
• InChI: InChI=1S/C12H16N2S/c1-9-5-3-6-10(2)11(9)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14)
• InChIKey: BPICBUSOMSTKRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2,6-bis(^2H₃)methylphenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
• IUPAC Traditional name: N-[2,6-bis(^2H₃)methylphenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
• Synonyms: 2-(2,6-Dimethyl-d6-phenylamino)-5,6-dihydro-4H-thiazine; Xylazine-d6; 2-(2,6-二甲基-d6-苯氨基)-5,6-二氢-4H-噻嗪; 甲苯噻嗪-d6

Database IDs

• CAS Number: 1228182-53-3
• MDL Number: MFCD16652564
• PubChem SID: 162251581
• PubChem CID: 71312496

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2197268
• LogD (pH = 7.4): 3.5036612
• Log P: 3.632714
• Molar Refractivity: 68.8221 cm^3
• Polarizability: 25.612543 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C12D6H10N2S

DETAILS

Sigma Aldrich - 32555

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC