| CAS Number | 1190319-82-4 |
| Catalog Number | AG000HV3(AGN-PC-0WG3FC) |
| Chemical Name | 1H-Pyrrolo[2,3-b]pyridine-3-carboxylic acid, 4-bromo-, methyl ester |
| IUPAC Name | methyl 4-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxylate |
| InChI | InChI=1S/C9H7BrN2O2/c1-14-9(13)5-4-12-8-7(5)6(10)2-3-11-8/h2-4H,1H3,(H,11,12) |
| InChI Key | CPNMUJAOYRRWCQ-UHFFFAOYSA-N |
| MDL Number | MFCD12962575 |
| Molecular Formula | C9H7BrN2O2 |
| Molecular Weight | 255.0681 |
| SMILES | O=C(C1=CNC2=C1C(Br)=CC=N2)OC |
| Synonyms | 1190319-82-4,
METHYL 4-BROMO-1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLATE,
METHYL 4-BROMO-7-AZAINDOLE-3-CARBOXYLATE,
MFCD12962575,
ZINC44700019,
4-BROMO-1H-PYRROLO[2,3-B]PYRIDINE-3-CARBOXYLIC ACID METHYL ESTER,
PB22652,
AS-50949,
CS-0049052,
Q-3238,
na,
|
| Complexity | 237 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 253.969g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 255.071g/mol |
| Monoisotopic Mass | 253.969g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
|
Hazard Class
|
6.1
|
|
Hazard statements
|
H301-H311-H331
|
|
Packing Group
|
Ⅲ
|
|
Precautionary statements
|
P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501
|
|
UN Code
|
UN 2811
|
Certificate of Analysis
Lot Number