Basic information
- CAS
33522-80-4- Standard SMILES
O=C(O)c1cccnc1NCc1ccccc1- InChIKey
AHAACQWBYCPTNV-UHFFFAOYSA-N- Molecular formula
- C13H12N2O2
- Average molar mass
- 228.25 g/mol
- Monoisotopic mass
- 228.08987762
Names & identifiers
- Preferred name
- 2-(Benzylamino)nicotinic acid
- IUPAC
- 2-(benzylamino)pyridine-3-carboxylic acid
- English name
- 2-(benzylamino)pyridine-3-carboxylic acid
- Molecular formula
- C13H12N2O2
- Molecular weight
- 228.25
Names & synonyms
2-(Benzylamino)nicotinic acid33522-80-42-(benzylamino)pyridine-3-carboxylic acidNicotinic acid, 2-(benzylamino)-2-Benzylamino-nicotinic acidMFCD015685662-benzylaminonicotinic acidS 2162-(Benzylamino)nicotinicacidBRN 0479775Oprea1_851394F2135-0897
Show more names
S-2163-Pyridinecarboxylic acid, 2-[(phenylmethyl)amino]-
2-[benzylamino]pyridine-3-carboxylic acid2-Benzylamino Nicotin2-Benzylamino Nicotinic AcidSCHEMBL6168145DTXSID80187161SMSSF-0017558FD7095SBB097292
Database identifiers
- CAS
33522-80-4- PubChem CID
- 214596
- DTXSID
DTXSID80187161- Nikkaji
- J68.288H
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 62.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 252
Physicochemical properties
- Melting point
- 233 · 233~234℃
- Boiling point
- 426.3 · 426.3±35.0 °C(Predicted)
- Density
- 1.301 · 1.301±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- pka
- 1.65 · 1.65±0.36(Predicted)
- Appearance
- White to off-white Solid
- HazardClass
- IRRITANT
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
- hazard_class
- IRRITANT
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers25 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
天津诺康医药科技有限公司022-23989838 13810451150 · [email protected]
上海宸香医药科技有限公司021-20960837 · [email protected]
上海肯恩化学科技有限公司13120367189;18621755571 · [email protected]
上海寰川实业有限公司021-61478794 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
Related reactions
7 records
Compound notes
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