Basic information
- CAS
29644-97-1- Standard SMILES
CCC(C(=O)O)c1ccc(N)cc1- InChIKey
WAPLXGPARWRGJO-UHFFFAOYSA-N- Molecular formula
- C10H13NO2
- Average molar mass
- 179.22 g/mol
- Monoisotopic mass
- 179.09462866
Names & identifiers
- Preferred name
- 2-(4-Aminophenyl)butanoic acid
- IUPAC
- 2-(4-aminophenyl)butanoic acid
- English name
- α-(p-Aminophenyl)butyric acid
- Molecular formula
- C10H13NO2
- Molecular weight
- 179.22
Names & synonyms
2-(4-aminophenyl)butanoic acidDTXSID201020312RefChem:456710DTXCID901777748608-388-929644-97-1BUTYRIC ACID, 2-(p-AMINOPHENYL)-MFCD00598059Indobufen Impurity 16Benzeneacetic acid, 4-amino-alpha-ethyl-alpha-(p-Aminophenyl)butyric acid1-alpha-(p-Aminophenyl)butyric acid
Show more names
YD201Aids019033Aids-019033Indobufen Impurity DIndobufen Impurity 7Indobufen impurities842Indoibufen intermediate 1
2-(p-Aminophenyl)butyric acidNSC 275302-(4-Aminophenyl)butyric acid2-(p-aminophenyl)-butyric acidNSC27530p-aminophenylbutyric acid-(p-Aminophenyl)butyric acidSCHEMBL261617
Database identifiers
- CAS
29644-97-1- PubChem CID
- 34655
- DTXSID
DTXSID201020312- EC Number
- 608-388-9
- Nikkaji
- J77.571A
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 174
Physicochemical properties
- Melting point
- 142 · 142-143℃
- Boiling point
- 354.6 · 354.6±17.0 °C(Predicted)
- Density
- 1.171 · 1.171±0.06 g/cm3 (20 ºC 760 Torr)
- vapor pressure
- 13 · 13-18hPa at 20-25℃
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- pka
- 4.01 · 4.01±0.10(Predicted)
- form
- Solid:particulate/powder
- Appearance
- White to off-white Solid
- InChI
- InChI=1S/C10H13NO2/c1-2-9(10(12)13)7-3-5-8(11)6-4-7/h3-6,9H,2,11H2,1H3,(H,12,13)
- InChIKey
- WAPLXGPARWRGJO-UHFFFAOYSA-N
- SMILES
- C1(C=CC(N)=CC=1)C(CC)C(=O)O
- LogP
- -1.3 at · -1.3 at 19.8℃ and pH7
- Surface tension
- 75.21 mN/m · 75.21mN/m at 1g/L and 20℃
- EWG's Food Scores
- 1 · 1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Toxicity
- 50 · mouse,LD50,intraperitoneal,1180mg/kg (1180mg/kg),Farmaco, Edizione Scientifica. Vol. 13, Pg. 286, 1958.
- REACH Registrations
- Inactive
Safety & regulation
Hazard information
Regulatory InformationStatus: Cease Manufacture Update: 29-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26232
Regulatory information
Regulatory InformationStatus: Cease Manufacture Update: 29-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26232
Safety data
- Toxicity
- mouse,LD50,intraperitoneal,1180mg/kg (1180mg/kg),Farmaco, Edizione Scientifica. Vol. 13, Pg. 286, 1958.
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- REACH Registrations
- Inactive
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesΑ-(p-Aminophenyl)butyric acid is an intermediate of indobufen.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers84 total
韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]
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Related reactions
3 records
Compound notes
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