5-(pyridin-4-yl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 14198
• Molecular Formular: C7H6N4S
• Molecular Mass: 178.21434
• Monoisotopic Mass: 178.03131721
• SMILES: s1c(nnc1N)c1ccncc1
• Canonical SMILES: Nc1nnc(s1)c1ccncc1
• InChI: InChI=1S/C7H6N4S/c8-7-11-10-6(12-7)5-1-3-9-4-2-5/h1-4H,(H2,8,11)
• InChIKey: KTWDTPBHCWJWGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-4-yl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(pyridin-4-yl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-pyridin-4-yl-1,3,4-thiadiazol-2-amine; 5-Pyridin-4-yl-[1,3,4]thiadiazol-2-ylamine; 5-(Pyridin-4-yl)-1,3,4-thiadiazol-2-amine; 2-Amino-5-(pyridin-4-yl)-1,3,4-thiadiazole; 2-Amino-5-(4-pyridinyl)-1,3,4-thiadiazole; 5-(4-Pyridyl)-1,3,4-thiadiazol-2-amine; 2-Amino-5-(4-pyridyl)-1,3,4-thiadiazole; 5-(pyridin-4-yl)-1,3,4-thiadiazol-2-amine; 2-氨基-5-(4-吡啶基)-1,3,4-噻二唑; 2-氨基-5-(4-吡啶基)-1,3,4-噻重氮

Database IDs

• CAS Number: 2002-04-2
• MDL Number: MFCD00473692
• PubChem SID: 160977505; 24884644
• PubChem CID: 121269

CALCULATED PROPERTIES

• Acid pKa: 14.813816
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40858075
• LogD (pH = 7.4): 0.41068682
• Log P: 0.41071376
• Molar Refractivity: 58.5076 cm^3
• Polarizability: 17.77031 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242-248 °C; 242-248°C
• Hydrophobicity(logP): 0.252

Safety Information

• Storage Warning: Harmful; IRRITANT
• RTECS: US2168500
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C7H6N4S

DETAILS

Sigma Aldrich - 663573

Packaging
1, 10 g in glass bottle