AB00097010-01
TL;DR: AB00097010-01 (CAS 5790-29-4) is a chemical compound with molecular formula C16H21N3S and molecular weight 287.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(E)-azepan-1-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Also Known As: AB00097010-01, 2-[(E)-Azepan-1-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile, 2-[(1-AZEPANYLMETHYLENE)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHEN-3-YL CYANIDE, 2-{(E)-[(Azepan-1-yl)methylidene]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
| Molecular Formula | C16H21N3S |
|---|---|
| Molecular Weight | 287.15 g/mol |
| LogP | 4.03438 |
| Topological Polar Surface Area | 39.39 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 287.14563 |
| Heavy Atoms | 20 |
| Complexity | 530.6523 |
Chemical Identifiers
| CAS Number | 5790-29-4 |
|---|---|
| SMILES | C1CCCN(CC1)/C=N/C2=C(C3=C(S2)CCCC3)C#N |
Product Overview
AB00097010-01 (CAS 5790-29-4), with molecular formula C16H21N3S and molecular weight 287.15 g/mol. IUPAC: 2-[(E)-azepan-1-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
Chemical Property Profile of AB00097010-01
Property Insights of AB00097010-01
The XLogP value of 4.03438 indicates that AB00097010-01 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 39.39 Ų, AB00097010-01 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, AB00097010-01 has 0 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 AB00097010-01?
The CAS number of AB00097010-01 is 5790-29-4.
What is the molecular formula of AB00097010-01?
The molecular formula of AB00097010-01 is C16H21N3S.
What is the molecular weight of AB00097010-01?
The molecular weight of AB00097010-01 is 287.15 g/mol.
Where can I buy AB00097010-01?
You can request a quote for AB00097010-01 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for AB00097010-01?
Yes, KEHONG BIO provides custom synthesis services for AB00097010-01 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.