Aniline, 3-isocyanato-4-methyl-
TL;DR: Aniline, 3-isocyanato-4-methyl- (CAS 99626-87-6) is a chemical compound with molecular formula C8H8N2O and molecular weight 148.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-isocyanato-4-methylaniline
Also Known As: 3-isocyanato-4-methylaniline, Aniline, 3-isocyanato-4-methyl-, 3-isocyanato-4-methyl-aniline, J3.474.492K, RefChem:319592
| Molecular Formula | C8H8N2O |
|---|---|
| Molecular Weight | 148.06 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 55.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 148.06366 |
| Heavy Atoms | 11 |
| Complexity | 175.0 |
Chemical Identifiers
| CAS Number | 99626-87-6 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)N)N=C=O |
| InChIKey | UVYVLQUYCONZGE-UHFFFAOYSA-N |
Product Overview
Aniline, 3-isocyanato-4-methyl- (CAS 99626-87-6), with molecular formula C8H8N2O and molecular weight 148.06 g/mol. IUPAC: 3-isocyanato-4-methylaniline.
Chemical Property Profile of Aniline, 3-isocyanato-4-methyl-
Property Insights of Aniline, 3-isocyanato-4-methyl-
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Aniline, 3-isocyanato-4-methyl-. With a topological polar surface area (TPSA) of 55.5 Ų, Aniline, 3-isocyanato-4-methyl- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Aniline, 3-isocyanato-4-methyl- 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 Aniline, 3-isocyanato-4-methyl-?
The CAS number of Aniline, 3-isocyanato-4-methyl- is 99626-87-6.
What is the molecular formula of Aniline, 3-isocyanato-4-methyl-?
The molecular formula of Aniline, 3-isocyanato-4-methyl- is C8H8N2O.
What is the molecular weight of Aniline, 3-isocyanato-4-methyl-?
The molecular weight of Aniline, 3-isocyanato-4-methyl- is 148.06 g/mol.
Where can I buy Aniline, 3-isocyanato-4-methyl-?
You can request a quote for Aniline, 3-isocyanato-4-methyl- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Aniline, 3-isocyanato-4-methyl-?
Yes, KEHONG BIO provides custom synthesis services for Aniline, 3-isocyanato-4-methyl- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.