C16H12ClN3O
TL;DR: C16H12ClN3O (CAS 36040-25-2) is a chemical compound with molecular formula C16H12ClN3O and molecular weight 297.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(14-chloro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene)-3-methylurea
Also Known As: Urea, (7-chloro-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-5-ylidene)methyl-, 5H-BENZO(4,5)CYCLOHEPTA(1,2-b)PYRIDINE, 7-CHLORO-5-((METHYLCARBAMOYL)IMINO)-, 7-Chloro-5-((methylcarbamoyl)imino)-5H-benzo(4,5)cyclohepta(1,2-b)pyridine
| Molecular Formula | C16H12ClN3O |
|---|---|
| Molecular Weight | 297.07 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 54.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 0 |
| Exact Mass | 297.0669 |
| Heavy Atoms | 21 |
| Complexity | 462.0 |
Chemical Identifiers
| CAS Number | 36040-25-2 |
|---|---|
| SMILES | CNC(=O)N=C1C2=C(C=CC3=C1C=C(C=C3)Cl)N=CC=C2 |
| InChIKey | UIPPEGHWCOFPDX-UHFFFAOYSA-N |
Product Overview
C16H12ClN3O (CAS 36040-25-2), with molecular formula C16H12ClN3O and molecular weight 297.07 g/mol. IUPAC: 1-(14-chloro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene)-3-methylurea.
Chemical Property Profile of C16H12ClN3O
Property Insights of C16H12ClN3O
The XLogP value of 3.3 indicates that C16H12ClN3O is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 54.4 Ų, C16H12ClN3O exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, C16H12ClN3O has 1 hydrogen bond donor(s) and 2 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 C16H12ClN3O?
The CAS number of C16H12ClN3O is 36040-25-2.
What is the molecular formula of C16H12ClN3O?
The molecular formula of C16H12ClN3O is C16H12ClN3O.
What is the molecular weight of C16H12ClN3O?
The molecular weight of C16H12ClN3O is 297.07 g/mol.
Where can I buy C16H12ClN3O?
You can request a quote for C16H12ClN3O directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C16H12ClN3O?
Yes, KEHONG BIO provides custom synthesis services for C16H12ClN3O and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.