4-(Boc-aminomethyl)phenyl isothiocyanate
TL;DR: 4-(Boc-aminomethyl)phenyl isothiocyanate (CAS 89631-74-3) is a chemical compound with molecular formula C13H16N2O2S and molecular weight 264.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tert-butyl N-[(4-isothiocyanatophenyl)methyl]carbamate
Also Known As: BAMPITC, 4-(Boc-aminomethyl)phenyl isothiocyanate, N-Boc-4-isothiocyanatobenzylamine, 4-(boc-aminomethyl)phenylisothiocyanate, tert-butyl N-[(4-isothiocyanatophenyl)methyl]carbamate
| Molecular Formula | C13H16N2O2S |
|---|---|
| Molecular Weight | 264.09 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 82.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 264.09326 |
| Heavy Atoms | 18 |
| Complexity | 324.0 |
Chemical Identifiers
| CAS Number | 89631-74-3 |
|---|---|
| SMILES | CC(C)(C)OC(=O)NCC1=CC=C(C=C1)N=C=S |
| InChIKey | FZQIQTXXAATZOS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-(Boc-aminomethyl)phenyl isothiocyanate (CAS 89631-74-3), with molecular formula C13H16N2O2S and molecular weight 264.09 g/mol. IUPAC: tert-butyl N-[(4-isothiocyanatophenyl)methyl]carbamate.
Chemical Property Profile of 4-(Boc-aminomethyl)phenyl isothiocyanate
Property Insights of 4-(Boc-aminomethyl)phenyl isothiocyanate
The XLogP value of 3.8 indicates that 4-(Boc-aminomethyl)phenyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 82.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(Boc-aminomethyl)phenyl isothiocyanate. Following Lipinski's Rule of Five, 4-(Boc-aminomethyl)phenyl isothiocyanate has 1 hydrogen bond donor(s) and 4 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 4-(Boc-aminomethyl)phenyl isothiocyanate?
The CAS number of 4-(Boc-aminomethyl)phenyl isothiocyanate is 89631-74-3.
What is the molecular formula of 4-(Boc-aminomethyl)phenyl isothiocyanate?
The molecular formula of 4-(Boc-aminomethyl)phenyl isothiocyanate is C13H16N2O2S.
What is the molecular weight of 4-(Boc-aminomethyl)phenyl isothiocyanate?
The molecular weight of 4-(Boc-aminomethyl)phenyl isothiocyanate is 264.09 g/mol.
Where can I buy 4-(Boc-aminomethyl)phenyl isothiocyanate?
You can request a quote for 4-(Boc-aminomethyl)phenyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(Boc-aminomethyl)phenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 4-(Boc-aminomethyl)phenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.