Basic information
- CAS
2182-77-6- Standard SMILES
COC(=O)c1ccc(-c2nc3ccccc3s2)cc1- InChIKey
MYUMLXZWCCZJLK-UHFFFAOYSA-N- Molecular formula
- C15H11NO2S
- Average molar mass
- 269.3 g/mol
- Monoisotopic mass
- 269.05104959
Names & identifiers
- Preferred name
- 4-Benzothiazol-2-yl-benzoic acid methyl ester
- IUPAC
- methyl 4-(1,3-benzothiazol-2-yl)benzoate
- English name
- Benzoic acid, 4-(2-benzothiazolyl)-, methyl ester
- Molecular formula
- C15H11NO2S
- Molecular weight
- 269.32
Names & synonyms
2182-77-64-benzothiazol-2-yl-benzoic acid methyl esterDTXSID50428316RefChem:290248DTXCID30379150Methyl 4-(benzo[d]thiazol-2-yl)benzoatemethyl 4-(1,3-benzothiazol-2-yl)benzoateSCHEMBL3374002MYUMLXZWCCZJLK-UHFFFAOYSA-NAKOS000299864MB03373methyl-4-(benzothiazol-2-yl)-benzoate
Show more names
Benzoic acid, 4-(2-benzothiazolyl)-, methyl ester
Methyl4-(benzo[d]thiazol-2-yl)benzoate4-Benzothiazol-2-ylbenzoic acid methyl ester
Database identifiers
- CAS
2182-77-6- PubChem CID
- 7174175
- DTXSID
DTXSID50428316- Nikkaji
- J1.987.536I
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 67.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 328
Physicochemical properties
- Melting point
- 164 °C · 164 °C
- Boiling point
- 425.8 · 425.8±47.0 °C(Predicted)
- Density
- 1.285 · 1.285±0.06 g/cm3(Predicted)
- pka
- 0.15 · 0.15±0.10(Predicted)
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers2 total
苏州爱玛特生物科技有限公司0512-56316828 400-867-5858;400-867-5858 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
3 records
Compound notes
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