Basic information
- CAS
107254-86-4- Standard SMILES
O=C(O)c1cc([N+](=O)[O-])ccc1NCCCc1ccccc1- InChIKey
WBSMIPAMAXNXFS-UHFFFAOYSA-N- Molecular formula
- C16H16N2O4
- Average molar mass
- 300.31 g/mol
- Monoisotopic mass
- 300.111007
Overview
5-Nitro-2-(3-phenylpropylamino)benzoic acid is a nitrobenzoic acid.
Names & identifiers
- Preferred name
- Nppb
- IUPAC
- 5-nitro-2-(3-phenylpropylamino)benzoic acid
- English name
- NPPB
- Molecular formula
- C16H16N2O4
- Molecular weight
- 300.31
Names & synonyms
NPPBRefChem:1093326107254-86-45-Nitro-2-(3-phenylpropylamino)benzoic acid5-nitro-2-[(3-phenylpropyl)amino]benzoic acid5-Nitro-2-((3-phenylpropyl)amino)benzoic acid5-nitro-2-(3-phenylpropylamino) benzoic acidMFCD00153851Spectrum5_001244Benzoic acid,5-nitro-2-[(3-phenylpropyl)amino]-Benzoic acid, 5-nitro-2-((3-phenylpropyl)amino)-5-NITRO-2-(3-PHENYLPROPYLAMINO)-BENZOIC ACID
Show more names
ANFBC13705Iso-ANPCompound 144NPPB, 10 mM in DMSONPPB, chloride channel blockerGamma-brain natriuretic peptideRecombinant Human NPPB Protein, His Tag
5-NITRO-2-PHENYLPROPYLAMINOBENZOIC ACID [NPPB]DivK1c_0006193A35O9G3YZUPCMLD-DP143:001CHEBI:34457HMS3675I06NCGC00024671-072-PHENPROPYLAMINO-5-NITROBENZOIC ACID
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 95.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 377
Experimental & physicochemical properties
Solubility>45 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 178 · 178-180℃
- Boiling point
- 523.5 · 523.5±50.0 °C(Predicted)
- Density
- 1.323 · 1.323±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- solubility
- 3 mg/mL · ethanol: 3 mg/mL
- form
- Yellow solid
- pka
- 2.27 · 2.27±0.22(Predicted)
- color
- Light yellow to yellow
- InChI
- 1S/C16H16N2O4/c19-16(20)14-11-13(18(21)22)8-9-15(14)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2,(H,19,20)
- InChIKey
- WBSMIPAMAXNXFS-UHFFFAOYSA-N
- SMILES
- OC(=O)c1cc(ccc1NCCCc2ccccc2)[N+]([O-])=O
- FDA UNII
- 3 A35O9G3YZ · 3A35O9G3YZ
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
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesNPPB is a chloride channel blocker and acts as a GPR35 agonist. It maintains protonophoric activity and has been used to uncouple mitochondrial ATP synthesis in phagocytes.
UsesBiochemical probe primarily as a Cl- channel blocker.
Suppliers55 total
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
上海优宁维生物科技股份有限公司15921930842 15921930842 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Compound Net Biotechnology Inc.15266686121 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
河南阿尔法化工有限公司0371-55013243 15324716602 · [email protected]
怀化市冰峰化工有限公司0745-2866851 17711757908 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
韶关市启程生物科技有限公司18122215013 · [email protected]
ChemeGen 中国
Related reactions
2 records
Compound notes
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