Methyl 6-broMo-3-hydroxypicolinate structure

3D Mol Similar

Methyl 6-broMo-3-hydroxypicolinate

: Iupac Name：methyl 6-bromo-3-hydroxypyridine-2-carboxylate; CAS No.: 321601-48-3; Molecular Weight：232.03144; Modify Date.: 2022-11-25 05:09

Request For Quotation

1. Names and Identifiers

: 1.1 Name; Methyl 6-broMo-3-hydroxypicolinate; 1.2 Synonyms; 6-Bromo-3-hydroxy-pyridine-2-carboxylic acid methyl ester methyl 6-bromo-3-hydroxypyridine-2-carboxylate

1.3 CAS No.: 321601-48-3

1.4 CID: 22175135

1.5 EINECS(EC#): 200-589-5

1.6 Molecular Formula: C7H6BrNO3 (isomer)

1.7 Inchi: InChI=1S/C7H6BrNO3/c1-12-7(11)6-4(10)2-3-5(8)9-6/h2-3,10H,1H3

1.8 InChIkey: UGFPNFKMYRHGBG-UHFFFAOYSA-N

1.9 Canonical Smiles: COC(=O)C1=C(C=CC(=N1)Br)O

1.10 Isomers Smiles: COC(=O)C1=C(C=CC(=N1)Br)O

2. Properties

2.1 Density: 1.716±0.06 g/cm3(Predicted)

2.1 Boiling point: 388.8±37.0 °C(Predicted)

2.1 PSA: 59.42000

2.1 logP: 1.33630

2.1 pKa: 3.49±0.10(Predicted)

3. Synthesis Route

321601-48-3Total: 2 Synthesis Route

874-24-8 116 Suppliers

321601-48-3 3 Suppliers

Literatures:
Renou, Julien; Loiodice, Melanie; Arboleas, Melanie; Baati, Rachid; Jean, Ludovic; Nachon, Florian; Renard, Pierre-Yves Chemical Communications, 2014 , vol. 50, # 30 p. 3947 - 3950
Yield: null

62733-99-7 52 Suppliers

321601-48-3 3 Suppliers

Literatures:
SMITH KLINE BEECHAM CORPORATION a corporation Patent: US2010/29650 A1, 2010 ; Location in patent: Page/Page column 65 ;
Yield: ~84%

4. Precursor and Product

precursor:

874-24-8

62733-99-7

product :

945954-94-9

5. Computational chemical data

Molecular Weight: 232.03144g/mol
Molecular Formula: C₇H₆BrNO₃
Compound Is Canonicalized: True
XLogP3-AA: 2.3
Exact Mass: 230.95311
Monoisotopic Mass: 230.95311
Complexity: 176
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 59.4
Heavy Atom Count: 12
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBiMAAAEAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgBACAABOAyBlgIyjpIIFgCoASTyTASCgCAnYiQImCG3bPgKJ/bStLuFcUhl4BHY+xe4SAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==