4H-chromeno[4,3-d][1,3]thiazol-2-amine

• ChemBase ID: 13940
• Molecular Formular: C10H8N2OS
• Molecular Mass: 204.24832
• Monoisotopic Mass: 204.03573389
• SMILES: c12c3c(OCc1sc(n2)N)cccc3
• Canonical SMILES: Nc1sc2c(n1)c1ccccc1OC2
• InChI: InChI=1S/C10H8N2OS/c11-10-12-9-6-3-1-2-4-7(6)13-5-8(9)14-10/h1-4H,5H2,(H2,11,12)
• InChIKey: NVHFPWSBQGIUJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H-chromeno[4,3-d][1,3]thiazol-2-amine
• IUPAC Traditional name: 4H-chromeno[4,3-d][1,3]thiazol-2-amine
• Synonyms: 4H-Chromeno[4,3-d]thiazol-2-ylamine; 4H-chromeno[4,3-d][1,3]thiazol-2-amine

Database IDs

• CAS Number: 31877-68-6
• MDL Number: MFCD00546814
• PubChem SID: 160977247
• PubChem CID: 1112324

CALCULATED PROPERTIES

• Acid pKa: 16.415237
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2424328
• LogD (pH = 7.4): 2.2463832
• Log P: 2.2464337
• Molar Refractivity: 55.0062 cm^3
• Polarizability: 21.970127 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 2.124

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%