Basic information
- CAS
175203-65-3- Standard SMILES
CCOC(=O)c1cncc(C#Cc2ccccc2)c1- InChIKey
XYMCXALGLXBQPK-UHFFFAOYSA-N- Molecular formula
- C16H13NO2
- Average molar mass
- 251.28 g/mol
- Monoisotopic mass
- 251.09462866
Names & identifiers
- Preferred name
- Ethyl 5-(2-phenyleth-1-ynyl)nicotinate
- IUPAC
- ethyl 5-(2-phenylethynyl)pyridine-3-carboxylate
- English name
- ETHYL 5-(2-PHENYLETH-1-YNYL)NICOTINATE
- Molecular formula
- C16H13NO2
- Molecular weight
- 251.28
Names & synonyms
175203-65-3ethyl 5-(2-phenyleth-1-ynyl)nicotinateethyl 5-(2-phenylethynyl)pyridine-3-carboxylateEthyl 5-(phenylethynyl)nicotinate3-Pyridinecarboxylic acid, 5-(2-phenylethynyl)-, ethyl ester5-phenylethynyl-nicotinic acid ethyl esterMaybridge1_005055Oprea1_175597SCHEMBL834845HMS555N17DTXSID70381333XYMCXALGLXBQPK-UHFFFAOYSA-N
Show more names
BUTTPARK 88\04-10
CCG-41035MFCD00173986SBB100963AKOS015908646DB-017641Ethyl 5-(phenylethynyl)pyridine-3-carboxylateEthyl 5-(2-phenylethynyl)-3-pyridinecarboxylateSR-01000631139-1
Database identifiers
- CAS
175203-65-3- PubChem CID
- 2779231
- DTXSID
DTXSID70381333
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 39.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 359
Physicochemical properties
- Boiling point
- 405.9 · 405.9±30.0 °C(Predicted)
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- pka
- 1.8 · 1.80±0.20(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers6 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Shanghai Scibiotron Pharmaceutical Co., Ltd+86-16621589600 · [email protected]
上海琼燕医药科技有限公司086-021-15821262312 15821262312 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
SHANGHAI YOUNG-CHEM CHEMICAL CO., LTD.13817489192 · [email protected]
合肥钼凯医药科技有限公司18130062233 · [email protected]
Related reactions
9 records
Compound notes
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