2-methyl-1-(3-sulfonatopropyl)naphtho[1,2-d][1,3]thiazol-1-ium hydrate

• ChemBase ID: 139046
• Molecular Formular: C15H17NO4S2
• Molecular Mass: 339.42978
• Monoisotopic Mass: 339.05990003
• SMILES: Cc1[n+](c2c3ccccc3ccc2s1)CCCS(=O)(=O)[O-].O
• Canonical SMILES: Cc1sc2c([n+]1CCCS(=O)(=O)[O-])c1ccccc1cc2.O
• InChI: InChI=1S/C15H15NO3S2.H2O/c1-11-16(9-4-10-21(17,18)19)15-13-6-3-2-5-12(13)7-8-14(15)20-11;/h2-3,5-8H,4,9-10H2,1H3;1H2
• InChIKey: AMSOMOMWDNIFKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(3-sulfonatopropyl)naphtho[1,2-d][1,3]thiazol-1-ium hydrate
• IUPAC Traditional name: 2-methyl-1-(3-sulfonatopropyl)naphtho[1,2-d][1,3]thiazol-1-ium hydrate
• Synonyms: 2-Methyl-1-(3-sulfopropyl)naphtho[1,2-d]thiazolium hydroxide inner salt monohydrate; 2-甲基-1-(3-磺基丙基)萘并[1,2-d]噻唑鎓氢氧化物 内盐 一水合物

Database IDs

• CAS Number: 314041-33-3
• EC Number: 221-646-1
• MDL Number: MFCD00192323
• PubChem SID: 162233297; 24863797
• PubChem CID: 16212433

CALCULATED PROPERTIES

• Acid pKa: -1.0185556
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.2588143
• LogD (pH = 7.4): -3.2588162
• Log P: -2.0824172
• Molar Refractivity: 92.408 cm^3
• Polarizability: 35.191772 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268-270 °C(lit.)

Safety Information

• 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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H15NO3S2 · H2O