Basic information
- CAS
4994-88-1- Standard SMILES
Nc1ncnc2sc3c(c12)CCCC3- InChIKey
QXPQVUQBEBHHQP-UHFFFAOYSA-N- Molecular formula
- C10H11N3S
- Average molar mass
- 205.28 g/mol
- Monoisotopic mass
- 205.06736854
Overview
antitubercular; structure in first source
Names & identifiers
- Preferred name
- 5,6,7,8-Tetrahydrobenzo(4,5)thieno(2,3-d)pyrimidin-4-amine
- IUPAC
- 5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
- English name
- 5,6,7,8-TETRAHYDRO-BENZO[4,5]THIENO[2,3-D]PYRIMIDIN-4-YLAMINE
- Molecular formula
- C10H11N3S
- Molecular weight
- 205.28
Names & synonyms
5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-amine5,6,7,8-Tetrahydrobenzo(4,5)thieno(2,3-d)pyrimidin-4-amineRefChem:5278874994-88-15,6,7,8-Tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidin-4-ylamine5,6,7,8-Tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amineMFCD002038855,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amineCHEMBL18364715,6,7,8-Tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-amine[1]Benzothieno[2,3-d]pyrimidin-4-amine, 5,6,7,8-tetrahydro-[1]Benzothieno[2,3-d]pyrimidine, 4-amino-5,6,7,8-tetrahydro-
Show more names
ETRAHYDRO-BENZO[4,5]THIENO[2,3-D]PYRIMIDIN-4-YLAMINE5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-ylamine4-Amino-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine(SALTDATA: FREE)
(1)Benzothieno(2,3-d)pyrimidine, 4-amino-5,6,7,8-tetrahydro-5,6,7,8-tetrahydrobenzo[b]thiopheno[2,3-d]pyrimidine-4-ylamine5,6,7,8-TETRAHYDRO-BENZO(4,5)THIENO(2,3-D)PYRIMIDIN-4-YLAMINEQXPQVUQBEBHHQP-UHFFFAOYSA-NNSC86899Oprea1_485936Oprea1_610205SCHEMBL16751404
Database identifiers
- CAS
4994-88-1- PubChem CID
- 258149
- DTXSID
DTXSID30293029- ChEMBL
CHEMBL1836471- EC Number
- 801-765-0
- Nikkaji
- J1.164.197K
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 80 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 223
Physicochemical properties
- Melting point
- 265 °C · 265 °C(Solv: N,N-dimethylformamide (68-12-2))
- Boiling point
- 424.9 · 424.9±40.0 °C(Predicted)
- Density
- 1.381 · 1.381±0.06 g/cm3(Predicted)
- pka
- 5.66 · 5.66±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H332-H312
- Precautionary statements
- 261 · P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501
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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H332-H312
- Precautionary statements
- P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501
Chemistry & industry
Suppliers6 total
上海钰康生物科技有限公司18939844854 · [email protected]
重庆旭晗科技有限公司13668063927; 13668063927 · [email protected]
上海相辉医药科技有限公司13761987713 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 17714375163 · [email protected]
合肥钼凯医药科技有限公司18130062233 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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