3-(双(2-氯乙基)氨基)-4-乙基苯甲酸
TL;DR: 3-(双(2-氯乙基)氨基)-4-乙基苯甲酸 (CAS 5977-03-7) is a chemical compound with molecular formula C13H17Cl2NO2 and molecular weight 289.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(双(2-氯乙基)氨基)-4-乙基苯甲酸
3-[bis(2-chloroethyl)amino]-4-ethylbenzoic acid
Also Known As: 3-[bis(2-chloroethyl)amino]-4-ethylbenzoic acid, 3-(Bis(2-chloroethyl)amino)-4-ethylbenzoic acid, BENZOIC ACID, 3-(BIS(2-CHLOROETHYL)AMINO)-4-ETHYL-, BRN 2752425, RefChem:327159
| Molecular Formula | C13H17Cl2NO2 |
|---|---|
| Molecular Weight | 289.06 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 40.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 7 |
| Exact Mass | 289.06363 |
| Heavy Atoms | 18 |
| Complexity | 257.0 |
Chemical Identifiers
| CAS Number | 5977-03-7 |
|---|---|
| SMILES | CCC1=C(C=C(C=C1)C(=O)O)N(CCCl)CCCl |
| InChIKey | CVYMFSALFIIKRF-UHFFFAOYSA-N |
Product Overview
3-(双(2-氯乙基)氨基)-4-乙基苯甲酸 (CAS 5977-03-7), with molecular formula C13H17Cl2NO2 and molecular weight 289.06 g/mol. IUPAC: 3-[bis(2-chloroethyl)amino]-4-ethylbenzoic acid.
Chemical Property Profile of 3-(双(2-氯乙基)氨基)-4-乙基苯甲酸
Property Insights of 3-(双(2-氯乙基)氨基)-4-乙基苯甲酸
The XLogP value of 3.5 indicates that 3-(双(2-氯乙基)氨基)-4-乙基苯甲酸 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 40.5 Ų, 3-(双(2-氯乙基)氨基)-4-乙基苯甲酸 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(双(2-氯乙基)氨基)-4-乙基苯甲酸 has 1 hydrogen bond donor(s) and 3 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 3-(双(2-氯乙基)氨基)-4-乙基苯甲酸?
The CAS number of 3-(双(2-氯乙基)氨基)-4-乙基苯甲酸 is 5977-03-7.
What is the molecular formula of 3-(双(2-氯乙基)氨基)-4-乙基苯甲酸?
The molecular formula of 3-(双(2-氯乙基)氨基)-4-乙基苯甲酸 is C13H17Cl2NO2.
What is the molecular weight of 3-(双(2-氯乙基)氨基)-4-乙基苯甲酸?
The molecular weight of 3-(双(2-氯乙基)氨基)-4-乙基苯甲酸 is 289.06 g/mol.
Where can I buy 3-(双(2-氯乙基)氨基)-4-乙基苯甲酸?
You can request a quote for 3-(双(2-氯乙基)氨基)-4-乙基苯甲酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(双(2-氯乙基)氨基)-4-乙基苯甲酸?
Yes, KEHONG BIO provides custom synthesis services for 3-(双(2-氯乙基)氨基)-4-乙基苯甲酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.