76006-08-1 | 5-Chloro-1H-pyrazolo[3,4-c]pyridine

Packsize	Purity	Availability	Price	Discounted Price
250mg	98%	in stock	$6.00	$5.00
1g	98%	in stock	$16.00	$12.00
5g	98%	in stock	$35.00	$25.00
10g	98%	in stock	$65.00	$46.00
25g	98%	in stock	$154.00	$108.00

Description

• Catalog Number: AB48277
• Chemical Name: 5-Chloro-1H-pyrazolo[3,4-c]pyridine
• CAS Number: 76006-08-1
• Molecular Formula: C6H4ClN3
• Molecular Weight: 153.5691
• MDL Number: MFCD05663983
• SMILES: Clc1ncc2c(c1)cn[nH]2

Computed Properties

• Complexity: 130
• Covalently-Bonded Unit Count: 1
• Heavy Atom Count: 10
• Hydrogen Bond Acceptor Count: 2
• Hydrogen Bond Donor Count: 1
• XLogP3: 1.4

Upstream Synthesis Route

To synthesize 5-Chloro-1H-pyrazolo[3,4-c]pyridine, one viable upstream route would begin with the condensation of an appropriately substituted pyrazolone with a chlorinated malononitrile. This would generally proceed as follows:

1. Start with 3-methyl-1-phenyl-2-pyrazolin-5-one as the pyrazolone substrate.
2. Perform a nucleophilic substitution on 2-chloroacetonitrile to introduce the chloro group, yielding the intermediate 2-chloro-3-(3-methyl-1-phenyl-1H-pyrazol-5-yl)acrylonitrile.
3. Next, cyclize the intermediate using a base such as sodium ethoxide in ethanol to close the pyridine ring, thus forming the desired 5-Chloro-1H-pyrazolo[3,4-c]pyridine.

This route might be optimized for yields and conditions based on the specific reagents and equipment available. Further purification steps, such as recrystallization or chromatography, may also be necessary depending on the purity requirements for the end product.