N-(2-aminoethyl)-5-(3-fluorophenyl)-1,3-thiazole-4-carboxamide hydrochloride

• ChemBase ID: 155201
• Molecular Formular: C12H13ClFN3OS
• Molecular Mass: 301.7675232
• Monoisotopic Mass: 301.04518895
• SMILES: c1cc(cc(c1)F)c1c(ncs1)C(=O)NCCN.Cl
• Canonical SMILES: NCCNC(=O)c1ncsc1c1cccc(c1)F.Cl
• InChI: InChI=1S/C12H12FN3OS.ClH/c13-9-3-1-2-8(6-9)11-10(16-7-18-11)12(17)15-5-4-14;/h1-3,6-7H,4-5,14H2,(H,15,17);1H
• InChIKey: RRNSPXUFTKJIEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-5-(3-fluorophenyl)-1,3-thiazole-4-carboxamide hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-5-(3-fluorophenyl)-1,3-thiazole-4-carboxamide hydrochloride
• Synonyms: N-(2-Aminoethyl)-5-(3-fluorophenyl)-4-thiazolecarboxamide hydrochloride; Ro 41-1049 hydrochloride

Database IDs

• CAS Number: 127500-84-9
• MDL Number: MFCD00900596
• PubChem SID: 24278184; 162249339
• PubChem CID: 5311308

CALCULATED PROPERTIES

• Acid pKa: 15.281779
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8598791
• LogD (pH = 7.4): -0.66590434
• Log P: 1.0818548
• Molar Refractivity: 67.956 cm^3
• Polarizability: 26.791506 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble
• Apperance: white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... MAOA(4128)

Product Information

• Empirical Formula (Hill Notation): C12H12FN3OS · HCl

DETAILS

Sigma Aldrich - R107

Biochem/physiol Actions
Selective, reversible, orally-active MAO-A inhibitor.