4-(methoxymethyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 270706
• Molecular Formular: C9H10N2OS
• Molecular Mass: 194.2535
• Monoisotopic Mass: 194.05138395
• SMILES: n1c(sc2c1c(COC)ccc2)N
• Canonical SMILES: COCc1cccc2c1nc(s2)N
• InChI: InChI=1S/C9H10N2OS/c1-12-5-6-3-2-4-7-8(6)11-9(10)13-7/h2-4H,5H2,1H3,(H2,10,11)
• InChIKey: JKVJADAMNCFLFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methoxymethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4-(methoxymethyl)-1,3-benzothiazol-2-amine
• Synonyms: 4-(methoxymethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD14680914
• PubChem SID: 164326616
• PubChem CID: 50989297

CALCULATED PROPERTIES

• Acid pKa: 16.337595
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8263832
• LogD (pH = 7.4): 1.8443384
• Log P: 1.8445725
• Molar Refractivity: 52.8695 cm^3
• Polarizability: 21.115047 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.621

Product Information

• Purity: 95%