Benzoic acid, 4-(3-(2-chloroethyl)-3-nitrosoureido)-2,6-dimethyl-
TL;DR: Benzoic acid, 4-(3-(2-chloroethyl)-3-nitrosoureido)-2,6-dimethyl- (CAS 33054-79-4) is a chemical compound with molecular formula C12H14ClN3O4 and molecular weight 299.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[[2-chloroethyl(nitroso)carbamoyl]amino]-2,6-dimethylbenzoic acid
Also Known As: BENZOIC ACID, 4-(3-(2-CHLOROETHYL)-3-NITROSOUREIDO)-2,6-DIMETHYL-, 4-(1-(2-Chloroethyl)-1-nitrosoureido)-2,6-dimethylbenzoic acid, 1-(2-Chloroethyl)-1-nitroso-3-(4-carboxy-3,5-dimethylphenyl)urea, Urea, 1-(2-chloroethyl)-1-nitroso-3-(4-carboxy-3,5-dimethylphenyl)-, 4-[[2-chloroethyl(nitroso)carbamoyl]amino]-2,6-dimethylbenzoic acid
| Molecular Formula | C12H14ClN3O4 |
|---|---|
| Molecular Weight | 299.07 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 99.1 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 299.0673 |
| Heavy Atoms | 20 |
| Complexity | 368.0 |
Chemical Identifiers
| CAS Number | 33054-79-4 |
|---|---|
| SMILES | CC1=CC(=CC(=C1C(=O)O)C)NC(=O)N(CCCl)N=O |
| InChIKey | LHXROPALKCXVAZ-UHFFFAOYSA-N |
Product Overview
Benzoic acid, 4-(3-(2-chloroethyl)-3-nitrosoureido)-2,6-dimethyl- (CAS 33054-79-4), with molecular formula C12H14ClN3O4 and molecular weight 299.07 g/mol. IUPAC: 4-[[2-chloroethyl(nitroso)carbamoyl]amino]-2,6-dimethylbenzoic acid.
Chemical Property Profile of Benzoic acid, 4-(3-(2-chloroethyl)-3-nitrosoureido)-2,6-dimethyl-
Property Insights of Benzoic acid, 4-(3-(2-chloroethyl)-3-nitrosoureido)-2,6-dimethyl-
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzoic acid, 4-(3-(2-chloroethyl)-3-nitrosoureido)-2,6-dimethyl-. The TPSA of 99.1 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzoic acid, 4-(3-(2-chloroethyl)-3-nitrosoureido)-2,6-dimethyl-. Following Lipinski's Rule of Five, Benzoic acid, 4-(3-(2-chloroethyl)-3-nitrosoureido)-2,6-dimethyl- has 2 hydrogen bond donor(s) and 5 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 Benzoic acid, 4-(3-(2-chloroethyl)-3-nitrosoureido)-2,6-dimethyl-?
The CAS number of Benzoic acid, 4-(3-(2-chloroethyl)-3-nitrosoureido)-2,6-dimethyl- is 33054-79-4.
What is the molecular formula of Benzoic acid, 4-(3-(2-chloroethyl)-3-nitrosoureido)-2,6-dimethyl-?
The molecular formula of Benzoic acid, 4-(3-(2-chloroethyl)-3-nitrosoureido)-2,6-dimethyl- is C12H14ClN3O4.
What is the molecular weight of Benzoic acid, 4-(3-(2-chloroethyl)-3-nitrosoureido)-2,6-dimethyl-?
The molecular weight of Benzoic acid, 4-(3-(2-chloroethyl)-3-nitrosoureido)-2,6-dimethyl- is 299.07 g/mol.
Where can I buy Benzoic acid, 4-(3-(2-chloroethyl)-3-nitrosoureido)-2,6-dimethyl-?
You can request a quote for Benzoic acid, 4-(3-(2-chloroethyl)-3-nitrosoureido)-2,6-dimethyl- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoic acid, 4-(3-(2-chloroethyl)-3-nitrosoureido)-2,6-dimethyl-?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, 4-(3-(2-chloroethyl)-3-nitrosoureido)-2,6-dimethyl- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.