2-(Methylsulfanyl)quinazolin-4-amine
Basic information
- CAS
63963-40-6- Standard SMILES
CSc1nc(N)c2ccccc2n1- InChIKey
MXRPUVYQSUYFTH-UHFFFAOYSA-N- Molecular formula
- C9H9N3S
- Average molar mass
- 191.26 g/mol
- Monoisotopic mass
- 191.05171847
Names & identifiers
- Preferred name
- 2-(Methylsulfanyl)quinazolin-4-amine
- IUPAC
- 2-methylsulfanylquinazolin-4-amine
- English name
- 4-Amino-2-methylmercaptoquinazoline
- Molecular formula
- C9H9N3S
- Molecular weight
- 191.25
Names & synonyms
63963-40-62-(methylsulfanyl)quinazolin-4-amineDTXSID20351228RefChem:254356DTXCID603022942-(methylthio)quinazolin-4-amine2-methylsulfanylquinazolin-4-amine4-amino-2-methylthio-quinazoline4-amino-2-methylmercaptoquinazoline2-(methylsulfanyl)-4-quinazolinamineMFCD007992944-quinazolinamine, 2-(methylthio)-
Show more names
4-Amino-2-methylmercaptoquinazoline,97%
2-methylthioquinazoline-4-ylamine4-Amino-2-methylthioquinazolineSCHEMBL3816236TIMTEC-BB SBB0055412-(methylthio)-4-quinazolinamineHMS1661E01CCG-46169LABOTEST-BB LT00441148
Database identifiers
- CAS
63963-40-6- PubChem CID
- 693785
- DTXSID
DTXSID20351228
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 77.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 176
Physicochemical properties
- Melting point
- 233 · 233-235 °C
- Boiling point
- 432.9 · 432.9±37.0 °C(Predicted)
- Density
- 1.1906 · 1.1906 (rough estimate)
- refractive index
- 1.53 · 1.5300 (estimate)
- pka
- 5.45 · 5.45±0.30(Predicted)
- CAS DataBase Reference
- 63963 · 63963-40-6(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
- Hazard Codes
- Xn,T
- Risk Statements
- 36 · 36/37/38-20/21/22-25
- Safety Statements
- 36 · 36/37/39-26-22-45
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- risk_code
- 36/37/38-20/21/22-25
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,T
- safety_code
- 36/37/39-26-22-45
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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