RefChem:1094903
TL;DR: RefChem:1094903 (CAS 127906-39-2) is a chemical compound with molecular formula C18H19NO5S and molecular weight 361.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-but-2-enedioic acid;4-[2-(methylaminomethyl)phenyl]sulfanylphenol
Also Known As: 4-((2-((Methylamino)methyl)phenyl)thio)phenol (Z)-2-butenedioate (1:1) (salt), Phenol, 4-((2-((methylamino)methyl)phenyl)thio)-, (Z)-2-butenedioate (1:1) (salt), (2S,4R)-4-benzylpyrrolidine-2-carboxylic acid,hydrochloride, (E)-but-2-enedioic acid,4-[2-(methylaminomethyl)phenyl]sulfanylphenol, (E)-but-2-enedioic acid; 4-[2-(methylaminomethyl)phenyl]sulfanylphenol
| Molecular Formula | C18H19NO5S |
|---|---|
| Molecular Weight | 361.10 g/mol |
| LogP | 2.9746 |
| Topological Polar Surface Area | 106.86 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 361.0984 |
| Heavy Atoms | 25 |
| Complexity | 712.5012 |
Chemical Identifiers
| CAS Number | 127906-39-2 |
|---|---|
| SMILES | CNCC1=CC=CC=C1SC2=CC=C(C=C2)O.C(=C/C(=O)O)\C(=O)O |
Product Overview
RefChem:1094903 (CAS 127906-39-2), with molecular formula C18H19NO5S and molecular weight 361.10 g/mol. IUPAC: (E)-but-2-enedioic acid;4-[2-(methylaminomethyl)phenyl]sulfanylphenol.
Chemical Property Profile of RefChem:1094903
Property Insights of RefChem:1094903
The XLogP value of 2.9746 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:1094903. The TPSA of 106.86 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:1094903. Following Lipinski's Rule of Five, RefChem:1094903 has 4 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 RefChem:1094903?
The CAS number of RefChem:1094903 is 127906-39-2.
What is the molecular formula of RefChem:1094903?
The molecular formula of RefChem:1094903 is C18H19NO5S.
What is the molecular weight of RefChem:1094903?
The molecular weight of RefChem:1094903 is 361.10 g/mol.
Where can I buy RefChem:1094903?
You can request a quote for RefChem:1094903 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1094903?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1094903 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.