2-Butyl-thiochroman-4-carbonitrile
TL;DR: 2-Butyl-thiochroman-4-carbonitrile (CAS 101384-48-9) is a chemical compound with molecular formula C14H12ClN3O3 and molecular weight 305.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-benzyl-5-carbamoyl-3-chloro-6-iminopyridine-2-carboxylic acid
Also Known As: 2-Butyl-thiochroman-4-carbonitrile, A0316/0014471, 1-benzyl-5-carbamoyl-3-chloro-6-iminopyridine-2-carboxylic acid, 5-carbamoyl-3-chloro-6-imino-1-benzylhydropyridine-2-carboxylic acid, 1-benzyl-5-carbamoyl-3-chloro-6-imino-1,6-dihydropyridine-2-carboxylic acid
| Molecular Formula | C14H12ClN3O3 |
|---|---|
| Molecular Weight | 305.06 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 107.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 305.05673 |
| Heavy Atoms | 21 |
| Complexity | 548.0 |
Chemical Identifiers
| CAS Number | 101384-48-9 |
|---|---|
| SMILES | C1=CC=C(C=C1)CN2C(=C(C=C(C2=N)C(=O)N)Cl)C(=O)O |
| InChIKey | RFGQRUGAUVVGDW-UHFFFAOYSA-N |
Product Overview
2-Butyl-thiochroman-4-carbonitrile (CAS 101384-48-9), with molecular formula C14H12ClN3O3 and molecular weight 305.06 g/mol. IUPAC: 1-benzyl-5-carbamoyl-3-chloro-6-iminopyridine-2-carboxylic acid.
Chemical Property Profile of 2-Butyl-thiochroman-4-carbonitrile
Property Insights of 2-Butyl-thiochroman-4-carbonitrile
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Butyl-thiochroman-4-carbonitrile. The TPSA of 107.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Butyl-thiochroman-4-carbonitrile. Following Lipinski's Rule of Five, 2-Butyl-thiochroman-4-carbonitrile has 3 hydrogen bond donor(s) and 4 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 2-Butyl-thiochroman-4-carbonitrile?
The CAS number of 2-Butyl-thiochroman-4-carbonitrile is 101384-48-9.
What is the molecular formula of 2-Butyl-thiochroman-4-carbonitrile?
The molecular formula of 2-Butyl-thiochroman-4-carbonitrile is C14H12ClN3O3.
What is the molecular weight of 2-Butyl-thiochroman-4-carbonitrile?
The molecular weight of 2-Butyl-thiochroman-4-carbonitrile is 305.06 g/mol.
Where can I buy 2-Butyl-thiochroman-4-carbonitrile?
You can request a quote for 2-Butyl-thiochroman-4-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Butyl-thiochroman-4-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-Butyl-thiochroman-4-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.