Basic information
- CAS
13993-31-2- Standard SMILES
O=C(O)CCCc1c[nH]c2ccc(Br)cc12- InChIKey
JXXIGLYAOIPPCH-UHFFFAOYSA-N- Molecular formula
- C12H12BrNO2
- Average molar mass
- 282.13 g/mol
- Monoisotopic mass
- 281.00514
Names & identifiers
- Preferred name
- 4-(5-bromo-1H-indol-3-yl)butanoic acid
- IUPAC
- 4-(5-bromo-1H-indol-3-yl)butanoic acid
- English name
- 5-Bromo-indole-3-butyric acid
- Molecular formula
- C12H12BrNO2
- Molecular weight
- 282.13
Names & synonyms
13993-31-24-(5-bromo-1H-indol-3-yl)butanoic acid5-bromoindole-3-butyric acid5-Bromo-1H-indole-3-butyric acid5-Bromo-indole-3-butyric acid5-BROMO-1H-INDOLE-3-BUTANOIC ACID4TY6X896J4MFCD001715971h-indole-3-butanoic acid, 5-bromo-EINECS 237-794-5UNII-4TY6X896J4SCHEMBL27642166
Show more names
5-Bromo-indole-3-buryric acid3-(5-bromo-1h-indol-3-yl)butanoic acid4-(5-BROMO-1H-INDOL-3-YL)-BUTYRIC ACID
SCHEMBL31173807DTXSID60161202JXXIGLYAOIPPCH-UHFFFAOYSA-NAKOS015898591AC-6736NS00024528
Database identifiers
- CAS
13993-31-2- PubChem CID
- 84142
- DTXSID
DTXSID60161202- UNII
- 4TY6X896J4
- EC Number
- 237-794-5
- Nikkaji
- J216.810C
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 53.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 259
Physicochemical properties
- Melting point
- 143 °C · 143 °C
- Boiling point
- 475 · 475.0±30.0 °C(Predicted)
- Density
- 1.58 · 1.580±0.06 g/cm3(Predicted)
- pka
- 4.76 · 4.76±0.10(Predicted)
- CAS DataBase Reference
- 13993 · 13993-31-2(CAS DataBase Reference)
- FDA UNII
- 4 TY6X896J4 · 4TY6X896J4
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Suppliers13 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
宁波季诺化学品有限公司0574-87314919 057487319282 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
郑州研德生物科技有限公司0371-63682289 15538176268 · [email protected]
上海岚克医药科技发展有限公司0086-21-58956006
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
Capot Chemical Co.,Ltd.+86-（0）57185586718 +86-13336195806 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
湖南秉航新材料有限公司85521272 18932438858 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
Jilin Chinese Academy of Sciences-yanshen Technology18143011203 · [email protected]
Capot Chemical Co., Ltd+86 (0) 571 85 58 67 18
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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