BAS 01990861
TL;DR: BAS 01990861 (CAS 353514-40-6) is a chemical compound with molecular formula C16H12ClN5O3 and molecular weight 357.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-amino-3-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
Also Known As: BAS 01990861, 5-amino-3-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile, 5-Amino-alpha-[(6-chloro-1,3-benzodioxol-5-yl)methylene]-4-cyano-1-(2-hydroxyethyl)-1H-pyrazole-3-acetonitrile, 5-Amino-I+/--[(6-chloro-1,3-benzodioxol-5-yl)methylene]-4-cyano-1-(2-hydroxyethyl)-1H-pyrazole-3-acetonitrile
| Molecular Formula | C16H12ClN5O3 |
|---|---|
| Molecular Weight | 357.06 g/mol |
| LogP | 1.77556 |
| Topological Polar Surface Area | 130.11 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 357.06287 |
| Heavy Atoms | 25 |
| Complexity | 952.1456 |
Chemical Identifiers
| CAS Number | 353514-40-6 |
|---|---|
| SMILES | C1OC2=C(O1)C=C(C(=C2)C=C(C#N)C3=NN(C(=C3C#N)N)CCO)Cl |
Product Overview
BAS 01990861 (CAS 353514-40-6), with molecular formula C16H12ClN5O3 and molecular weight 357.06 g/mol. IUPAC: 5-amino-3-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
Chemical Property Profile of BAS 01990861
Property Insights of BAS 01990861
The XLogP value of 1.77556 suggests moderate lipophilicity, balancing water solubility and membrane permeability for BAS 01990861. The TPSA of 130.11 Ų falls within the moderate polarity range, balancing permeability and solubility for BAS 01990861. Following Lipinski's Rule of Five, BAS 01990861 has 2 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of BAS 01990861?
The CAS number of BAS 01990861 is 353514-40-6.
What is the molecular formula of BAS 01990861?
The molecular formula of BAS 01990861 is C16H12ClN5O3.
What is the molecular weight of BAS 01990861?
The molecular weight of BAS 01990861 is 357.06 g/mol.
Where can I buy BAS 01990861?
You can request a quote for BAS 01990861 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for BAS 01990861?
Yes, KEHONG BIO provides custom synthesis services for BAS 01990861 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.