4-[4-(pyrrolidin-1-yl)phenyl]-1,3-thiazol-2-amine

• ChemBase ID: 43525
• Molecular Formular: C13H15N3S
• Molecular Mass: 245.3433
• Monoisotopic Mass: 245.0986685
• SMILES: n1c(scc1c1ccc(N2CCCC2)cc1)N
• Canonical SMILES: Nc1scc(n1)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C13H15N3S/c14-13-15-12(9-17-13)10-3-5-11(6-4-10)16-7-1-2-8-16/h3-6,9H,1-2,7-8H2,(H2,14,15)
• InChIKey: LAAAYLCXBDADNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(pyrrolidin-1-yl)phenyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[4-(pyrrolidin-1-yl)phenyl]-1,3-thiazol-2-amine
• Synonyms: 4-[4-(Pyrrolidin-1-yl)phenyl]-1,3-thiazol-2-amine; 2-Amino-4-(4-pyrrolidin-1-ylphenyl)-1,3-thiazole; 4-[4-(1-Pyrrolidinyl)phenyl]-1,3-thiazol-2-ylamine

Database IDs

• CAS Number: 784136-89-6
• MDL Number: MFCD08689684
• PubChem SID: 162048288
• PubChem CID: 18526123

CALCULATED PROPERTIES

• Acid pKa: 16.716063
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9938262
• LogD (pH = 7.4): 3.0337481
• Log P: 3.0342796
• Molar Refractivity: 72.1739 cm^3
• Polarizability: 27.957146 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230 °C; 228-230°C; 228-230°C°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%