CAS 3998-90-1|Methyl 2-chloro-6-methylisonicotinate 97%|2-Chloro-4-(methoxycarbonyl)-6-methylpyridine|Methyl 2-chloro-6-methylpyridine-4-carboxylate|methyl 6-chloro-2-methylpyridine-4-carboxylate|me...

General Information

Structure

Molecular Formula

C₈H₈ClNO₂

Molecular Mass

185.60762

Exact Mass

185.02435618

Charge

InChI

InChI=1S/C8H8ClNO2/c1-5-3-6(8(11)12-2)4-7(9)10-5/h3-4H,1-2H3

InChIKey

BDWMGYZSQKGUFA-UHFFFAOYSA-N

Canonic Smiles

COC(=O)c1cc(C)nc(c1)Cl

Isomeric Smiles

n1c(cc(cc1C)C(=O)OC)Cl

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.7146395

LogD (pH = 7.4)

1.7146423

Log P

1.7146424

Molar Refractivity

46.384

Polarizability

17.61029

Polar Surface Area

39.19

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

Methyl 2-chloro-6-methylisonicotinate 97%Methyl 2-chloro-6-methylpyridine-4-carboxylate2-Chloro-4-(methoxycarbonyl)-6-methylpyridineMethyl 2-chloro-6-methylisonicotinateMethyl 2-chloro-6-picoline-4-carboxylate2-氯-6-甲基异烟酸甲酯2-氯-6-甲基吡啶-4-羧酸甲酯Methyl 2-chloro-6-methylpyridine-4-carboxylate

IUPAC name

methyl 6-chloro-2-methylpyridine-4-carboxylate methyl 2-chloro-6-methylpyridine-4-carboxylate

IUPAC Traditional name

methyl 6-chloro-2-methylpyridine-4-carboxylate methyl 2-chloro-6-methylpyridine-4-carboxylate

Names and Identifiers

Registration numbers

MDL Number

MFCD04038391

CAS Number

3998-90-1

PubChem SID

16207887524883661