5-(4-Methoxyphenyl)-1,3,4-thiadiazol-2-amine
Basic information
- CAS
1014-25-1- Standard SMILES
COc1ccc(-c2nnc(N)s2)cc1- InChIKey
UJBCFMCQLVRXBQ-UHFFFAOYSA-N- Molecular formula
- C9H9N3OS
- Average molar mass
- 207.25 g/mol
- Monoisotopic mass
- 207.04663309
Names & identifiers
- Preferred name
- 5-(4-Methoxyphenyl)-1,3,4-thiadiazol-2-amine
- IUPAC
- 5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
- English name
- 2-Amino-5-(4-methoxyphenyl)-1,3,4-thiadiazole
- Molecular formula
- C9H9N3OS
- Molecular weight
- 207.25
Names & synonyms
5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amineDTXSID60351161RefChem:1072470DTXCID503022281014-25-12-Amino-5-(4-methoxyphenyl)-1,3,4-thiadiazoleMFCD008132201,3,4-Thiadiazol-2-amine, 5-(4-methoxyphenyl)-5-(4-Methoxy-phenyl)-[1,3,4]thiadiazol-2-ylamineZINC645725-(4-Methoxyphenyl)[1,3,4]thiadiazol-2-ylamine5-(4-methoxyphenyl)-1,3,4-thiadiazole-2-ylamine
Show more names
AKOS B014673BUTTPARK 24\04-30TIMTEC-BB SBB000467ART-CHEM-BB B014673IFLAB-BB F1386-00722-AMINO-5-(METHOXYPHENYL)-1,3,4-THIADIA&5-(4-Methoxyphenyl)-1,3,4-thiadazol-2-amine
CBMicro_017356Cambridge id 5324234COc1ccc(cc1)c1nnc(s1)NOprea1_416520Oprea1_560317MLS000105965DivK1c_004892SCHEMBL1143740
Database identifiers
- CAS
1014-25-1- PubChem CID
- 692882
- DTXSID
DTXSID60351161- ChEMBL
CHEMBL1402604- EC Number
- 625-685-9
- Nikkaji
- J606.404C
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 89.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 185
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical structure
Physicochemical properties
- Melting point
- 185 · 185-187 °C
- Boiling point
- 393.1 · 393.1±44.0 °C(Predicted)
- Density
- 1.32 · 1.320±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- form
- solid
- pka
- 3.37 · 3.37±0.10(Predicted)
- Appearance
- White to light yellow Solid
- InChI
- 1S/C9H9N3OS/c1-13-7-4-2-6(3-5-7)8-11-12-9(10)14-8/h2-5H,1H3,(H2,10,12)
- InChIKey
- UJBCFMCQLVRXBQ-UHFFFAOYSA-N
- SMILES
- COc1ccc(cc1)-c2nnc(N)s2
- CAS DataBase Reference
- 1014 · 1014-25-1(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses2-Amino-5-(4-methoxyphenyl)-1,3,4-thiadiazole is a thiadiazole derivative that is potent and selective human adenosine A3 receptor antagonist. It is also used as a reactant in the synthesis of substituted thiadiazolyl(styryl)quinazolinones with anticonvulsant, sedative-hypnotic, and CNS depressant activities.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
0 records
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Compound notes
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