Basic information
- CAS
68787-52-0- Standard SMILES
Nc1nnc(-c2cccnc2)s1- InChIKey
MCYHQUZTYSVDHW-UHFFFAOYSA-N- Molecular formula
- C7H6N4S
- Average molar mass
- 178.22 g/mol
- Monoisotopic mass
- 178.03131738
Names & identifiers
- Preferred name
- 5-(Pyridin-3-yl)-1,3,4-thiadiazol-2-amine
- IUPAC
- 5-pyridin-3-yl-1,3,4-thiadiazol-2-amine
- English name
- 5-Pyridin-3-yl-[1,3,4]thiadiazol-2-ylamine
- Molecular formula
- C7H6N4S
- Molecular weight
- 178.21
Names & synonyms
5-(pyridin-3-yl)-1,3,4-thiadiazol-2-amineDTXSID60276764RefChem:531595DTXCID60202806840-875-368787-52-05-pyridin-3-yl-1,3,4-thiadiazol-2-amine5-Pyridin-3-yl-[1,3,4]thiadiazol-2-ylamineMFCD004694395-(3-pyridyl)-1,3,4-thiadiazol-2-amine2-Amino-5-(3-pyridyl)-1,3,4-thiadiazoleMLS000757209
Show more names
NSC 513815AKOS B014672TIMTEC-BB SBB007060ART-CHEM-BB B0146725-(3-Pyridinyl)-1,3,4-thiadiazol-2-amine1,3,4-Thiadiazol-2-aMine, 5-(3-pyridinyl)-2-Amino-5-(pyridin-3-yl)-1,3,4-thiadiazole
SMR0001026425-(3-pyridyl)-1,3,4-thiadiazole-2-ylamineNSC513815Cambridge id 5307245MLS000105664MLS004820327SCHEMBL170969CHEMBL1407896
Database identifiers
- CAS
68787-52-0- PubChem CID
- 199037
- DTXSID
DTXSID60276764- ChEMBL
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 92.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 154
Physicochemical properties
- Melting point
- 237 · 237-238℃
- Boiling point
- 399.8 · 399.8±44.0 °C(Predicted)
- Density
- 1.412 · 1.412±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- pka
- 2.21 · 2.21±0.12(Predicted)
- form
- solid
- InChI
- 1S/C7H6N4S/c8-7-11-10-6(12-7)5-2-1-3-9-4-5/h1-4H,(H2,8,11)
- InChIKey
- MCYHQUZTYSVDHW-UHFFFAOYSA-N
- SMILES
- Nc1nnc(s1)-c2cccnc2
- UNSPSC Code
- 12352116 · 12352116
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Hazard Codes
- Xi,Xn
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers18 total
烟台正信新材料科技有限公司13854547682 13854547682 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
Xian confluore Biological Technology Co., Ltd.+86-15680926068 · [email protected]
四川铂友生物科技有限公司（原四川佰朋）028-65791793 18140026355 · [email protected]
安徽凯泽合联医药科技有限公司18130062233 · [email protected]
济宁一泽医药科技有限公司15192473210 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 15955137747 · [email protected]
西安康福诺生物科技有限公司+86-156-80926068 +86-15680926068 · [email protected]
南京合巨药业有限公司025-57027686 17372956142 · [email protected]
四川铂友生物科技有限公司（原四川佰朋）028-65791793 18140026355 · [email protected]
Related reactions
9 records
Compound notes
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