Basic information
- CAS
138564-58-6- Standard SMILES
Cc1cc(C#N)c(N)s1- InChIKey
YGXADLPRHBRTPG-UHFFFAOYSA-N- Molecular formula
- C6H6N2S
- Average molar mass
- 138.19 g/mol
- Monoisotopic mass
- 138.02516919
Names & identifiers
- Preferred name
- 2-Amino-5-methyl-3-thiophenecarbonitrile
- IUPAC
- 2-amino-5-methylthiophene-3-carbonitrile
- English name
- 2-Amino-5-methyl-3-thiophenecarbonitrile
- Molecular formula
- C6H6N2S
- Molecular weight
- 138.19
Names & synonyms
138564-58-62-Amino-5-methyl-3-thiophenecarbonitrileDTXSID40351023EC 604-082-4RefChem:85281DTXCID403020902-amino-5-methylthiophene-3-carbonitrile2-Amino-3-cyano-5-methylthiophene3-Thiophenecarbonitrile, 2-amino-5-methyl-2-Amino-5-methyl-thiophene-3-carbonitrileMFCD016260552-amino-5-methyl thiophene-3-carbonitrile
Show more names
2-Amino-5-mAKOS MSC-0403TIMTEC-BB SBB0000752-Amino-5-methyl-3-tOlanzapine Impurity 7Olanzapine Impurity 1Olanzapine Impurity 13Olanzapine impurity SAOlanzapine impurity BNB
2-amino-5-methylthiophene3-carbonitrile3-Thiophenecarbonitrile, 2-amino-5-methyl-; 2-Amino-5-methyl-3-thiophenecarbonitrile; 2-Amino-3-cyano-5-methylthiopheneVK4FNV7HCGSCHEMBL474156orb1226390orb1308796YGXADLPRHBRTPG-UHFFFAOYSA-NSBB000075
Database identifiers
- CAS
138564-58-6- PubChem CID
- 689056
- DTXSID
DTXSID40351023- UNII
- VK4FNV7HCG
- EC Number
- 604-082-4
- Nikkaji
- J3.132.144A
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 78.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 148
Physicochemical properties
- Melting point
- 101 · 101-103°C
- Boiling point
- 318.5 · 318.5±42.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 0.16 · 0.16±0.10(Predicted)
- color
- Light yellow to Brown
- InChI
- InChI=1S/C6H6N2S/c1-4-2-5(3-7)6(8)9-4/h2H,8H2,1H3
- InChIKey
- YGXADLPRHBRTPG-UHFFFAOYSA-N
- SMILES
- C1(N)SC(C)=CC=1C#N
- CAS DataBase Reference
- 138564 · 138564-58-6(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319
Safety & regulation
GHS classification
GHS Classification
Warning
H302+H312+H332 (20%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Cease Manufacture Update: 27-04-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/11646
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- ridadr
- 3276
- hs_code
- 29349990
- risk_code
- 20/21/22-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 22-36/37/39
- hazard_class
- IRRITANT
- Hazard statements
- H302+H312+H332-H315-H319
- REACH Registrations
- Inactive
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501
Chemistry & industry
Applications
UsesAn Impurity generated in the preparation of Olanzapine (O253750).
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
江西凡莱生物医药科技有限公司17080805366 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Related reactions
24 records
Compound notes
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