Basic information
- CAS
1333319-47-3- Standard SMILES
COC(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1CN- InChIKey
HJJBSLWXNZXUIW-UHFFFAOYSA-N- Molecular formula
- C15H22BNO4
- Average molar mass
- 291.15 g/mol
- Monoisotopic mass
- 291.1641883
Names & identifiers
- Preferred name
- Methyl 2-(aminomethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
- IUPAC
- methyl 2-(aminomethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
- English name
- methyl 2-(aminomethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
- Molecular formula
- C15H22BNO4
- Molecular weight
- 291.15
Names & synonyms
methyl 2-(aminomethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate1333319-47-3DTXSID50745237AKOS016013949SB82524Methyl2-(aminomethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoateDB-230683CS-04448792-(aminomethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoateBenzoic acid, 2-(aminomethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, methyl ester
Database identifiers
- CAS
1333319-47-3- PubChem CID
- 71304366
- DTXSID
DTXSID50745237
Properties
Computed structural properties
- Topological polar surface area
- 70.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 383
Physicochemical properties
- Boiling point
- 428.7 · 428.7±45.0 °C(Predicted)
- Density
- 1.11 · 1.11±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 8.33 · 8.33±0.10(Predicted)
Chemistry & industry
Suppliers3 total
郑州药领医药科技有限公司13526569071 · [email protected]
Guangzhou Yuheng Pharmaceutical Technology Co., Ltd+8613580539051 · [email protected]
Jilin Chinese Academy of Sciences-yanshen Technology18143011203 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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