N,N-Bis(chloroethyl)aminobenzoic acid
TL;DR: N,N-Bis(chloroethyl)aminobenzoic acid (CAS 157757-70-5) is a chemical compound with molecular formula C30H40Cl2N2O3 and molecular weight 546.24 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(4aS,4bR,8S,10aR,10bS,12aS)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-yl] 3-[bis(2-chloroethyl)amino]benzoate
Also Known As: N,N-Bis(chloroethyl)aminobenzoic acid, 3-((3-(Bis(2-chloroethyl)amino)benzoyl)oxy)-, (3beta)-17a-aza-D-homoandrost-5-en-17-one, (3-beta)-3-((3-(Bis(2-chloroethyl)amino)benzoyl)oxy)-17a-aza-D-homoandrostan-5-en-17-one, 17a-Aza-D-homoandrostan-5-en-17-one, 3-((3-(bis(2-chloroethyl)amino)benzoyl)oxy)-, (3-beta)-, (4aS,4bR,8S,10aR,10bS,12aS)-2-Hydroxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10a,10b,11,12,12a-tetradecahydronaphtho[2,1-f]quinolin-8-yl 3-[bis(2-chloroethyl)amino]benzoate
| Molecular Formula | C30H40Cl2N2O3 |
|---|---|
| Molecular Weight | 546.24 g/mol |
| LogP | 5.8 |
| Topological Polar Surface Area | 58.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 8 |
| Exact Mass | 546.2416 |
| Heavy Atoms | 37 |
| Complexity | 890.0 |
Chemical Identifiers
| CAS Number | 157757-70-5 |
|---|---|
| SMILES | C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC(=O)N4)C)OC(=O)C5=CC(=CC=C5)N(CCCl)CCCl |
| InChIKey | MJDMPPFMRIBYTR-HURDLCFYSA-N |
Product Overview
N,N-Bis(chloroethyl)aminobenzoic acid (CAS 157757-70-5), with molecular formula C30H40Cl2N2O3 and molecular weight 546.24 g/mol. IUPAC: [(4aS,4bR,8S,10aR,10bS,12aS)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-8-yl] 3-[bis(2-chloroethyl)amino]benzoate.
Chemical Property Profile of N,N-Bis(chloroethyl)aminobenzoic acid
Property Insights of N,N-Bis(chloroethyl)aminobenzoic acid
The XLogP value of 5.8 indicates that N,N-Bis(chloroethyl)aminobenzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 58.6 Ų, N,N-Bis(chloroethyl)aminobenzoic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, N,N-Bis(chloroethyl)aminobenzoic acid has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of N,N-Bis(chloroethyl)aminobenzoic acid?
The CAS number of N,N-Bis(chloroethyl)aminobenzoic acid is 157757-70-5.
What is the molecular formula of N,N-Bis(chloroethyl)aminobenzoic acid?
The molecular formula of N,N-Bis(chloroethyl)aminobenzoic acid is C30H40Cl2N2O3.
What is the molecular weight of N,N-Bis(chloroethyl)aminobenzoic acid?
The molecular weight of N,N-Bis(chloroethyl)aminobenzoic acid is 546.24 g/mol.
Where can I buy N,N-Bis(chloroethyl)aminobenzoic acid?
You can request a quote for N,N-Bis(chloroethyl)aminobenzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for N,N-Bis(chloroethyl)aminobenzoic acid?
Yes, KEHONG BIO provides custom synthesis services for N,N-Bis(chloroethyl)aminobenzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.