6-ethoxy-1,3-benzothiazol-2-amine

• ChemBase ID: 108482
• Molecular Formular: C9H10N2OS
• Molecular Mass: 194.2535
• Monoisotopic Mass: 194.05138395
• SMILES: CCOc1cc2c(cc1)nc(N)s2
• Canonical SMILES: CCOc1ccc2c(c1)sc(n2)N
• InChI: InChI=1S/C9H10N2OS/c1-2-12-6-3-4-7-8(5-6)13-9(10)11-7/h3-5H,2H2,1H3,(H2,10,11)
• InChIKey: KOYJWFGMEBETBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-ethoxy-1,3-benzothiazol-2-amine
• Synonyms: 2-Amino-6-ethoxybenzothiazole; 2-AMINO-6-ETHOXYBENZOTHIAZOLE HYDROCHLORIDE; 6-Ethoxy-1,3-benzothiazol-2-amine; 2-氨基-6-乙氧基苯并噻唑

Database IDs

• CAS Number: 94-45-1
• EC Number: 202-333-9
• MDL Number: MFCD00005788
• PubChem SID: 162090146; 24890970
• PubChem CID: 7192

CALCULATED PROPERTIES

• Acid pKa: 16.493435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1041837
• LogD (pH = 7.4): 2.1670637
• Log P: 2.1679325
• Molar Refractivity: 52.5142 cm^3
• Polarizability: 21.09743 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-163 °C(lit.); 161-163°C
• Partition Coefficient: 1.983

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Grade: technical grade
• Empirical Formula (Hill Notation): C9H10N2OS

DETAILS

Sigma Aldrich - A54008

Packaging
25 g in glass bottle