BAS 00414657
TL;DR: BAS 00414657 (CAS 5380-13-2) is a chemical compound with molecular formula C16H13BrN2S and molecular weight 344.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(E)-(3-bromophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Also Known As: BAS 00414657, AB01317685-02, F0777-2013, (E)-2-((3-bromobenzylidene)amino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile, 2-[(E)-[(3-BROMOPHENYL)METHYLIDENE]AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBONITRILE
| Molecular Formula | C16H13BrN2S |
|---|---|
| Molecular Weight | 344.00 g/mol |
| LogP | 5.01168 |
| Topological Polar Surface Area | 36.15 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 343.9983 |
| Heavy Atoms | 20 |
| Complexity | 709.7523 |
Chemical Identifiers
| CAS Number | 5380-13-2 |
|---|---|
| SMILES | C1CCC2=C(C1)C(=C(S2)/N=C/C3=CC(=CC=C3)Br)C#N |
Product Overview
BAS 00414657 (CAS 5380-13-2), with molecular formula C16H13BrN2S and molecular weight 344.00 g/mol. IUPAC: 2-[(E)-(3-bromophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
Chemical Property Profile of BAS 00414657
Property Insights of BAS 00414657
The XLogP value of 5.01168 indicates that BAS 00414657 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 36.15 Ų, BAS 00414657 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, BAS 00414657 has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of BAS 00414657?
The CAS number of BAS 00414657 is 5380-13-2.
What is the molecular formula of BAS 00414657?
The molecular formula of BAS 00414657 is C16H13BrN2S.
What is the molecular weight of BAS 00414657?
The molecular weight of BAS 00414657 is 344.00 g/mol.
Where can I buy BAS 00414657?
You can request a quote for BAS 00414657 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for BAS 00414657?
Yes, KEHONG BIO provides custom synthesis services for BAS 00414657 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.