NCI60_012694
TL;DR: NCI60_012694 (CAS 132541-53-8) is a chemical compound with molecular formula C19H27N2O5P and molecular weight 394.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-hydroxymethyl]phenyl]-2-cyanoprop-2-enamide
Also Known As: NCI60_012694, Phosphonic acid, [[4-(3-amino-2-cyano-3-oxo-1-propenyl)phenyl]hydroxymethyl]-, bis(1,1-dimethylethyl) ester, 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-hydroxymethyl]phenyl]-2-cyanoprop-2-enamide, di-tert-butyl{[4-(3-amino-2-cyano-3-oxoprop-1-en-1-yl)phenyl](hydroxy)methyl}phosphonate
| Molecular Formula | C19H27N2O5P |
|---|---|
| Molecular Weight | 394.17 g/mol |
| LogP | 1.6 |
| Topological Polar Surface Area | 123.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 8 |
| Exact Mass | 394.16577 |
| Heavy Atoms | 27 |
| Complexity | 638.0 |
Chemical Identifiers
| CAS Number | 132541-53-8 |
|---|---|
| SMILES | CC(C)(C)OP(=O)(C(C1=CC=C(C=C1)C=C(C#N)C(=O)N)O)OC(C)(C)C |
| InChIKey | KSQOVUNSTXWVOS-UHFFFAOYSA-N |
Product Overview
NCI60_012694 (CAS 132541-53-8), with molecular formula C19H27N2O5P and molecular weight 394.17 g/mol. IUPAC: 3-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-hydroxymethyl]phenyl]-2-cyanoprop-2-enamide.
Chemical Property Profile of NCI60_012694
Property Insights of NCI60_012694
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for NCI60_012694. The TPSA of 123.0 Ų falls within the moderate polarity range, balancing permeability and solubility for NCI60_012694. Following Lipinski's Rule of Five, NCI60_012694 has 2 hydrogen bond donor(s) and 6 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 NCI60_012694?
The CAS number of NCI60_012694 is 132541-53-8.
What is the molecular formula of NCI60_012694?
The molecular formula of NCI60_012694 is C19H27N2O5P.
What is the molecular weight of NCI60_012694?
The molecular weight of NCI60_012694 is 394.17 g/mol.
Where can I buy NCI60_012694?
You can request a quote for NCI60_012694 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for NCI60_012694?
Yes, KEHONG BIO provides custom synthesis services for NCI60_012694 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.