Valerianine
TL;DR: Valerianine (CAS 2112809-96-6) is a chemical compound with molecular formula C11H15NO and molecular weight 177.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(7S)-4-(methoxymethyl)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine
Also Known As: Valerianine, valerianin, (7S)-4-(methoxymethyl)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine, (7S)-4-(METHOXYMETHYL)-7-METHYL-6,7-DIHYDRO-5H-CYCLOPENTA(C)PYRIDINE, 4-(methoxymethyl)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine
| Molecular Formula | C11H15NO |
|---|---|
| Molecular Weight | 177.12 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 22.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 177.11537 |
| Heavy Atoms | 13 |
| Complexity | 171.0 |
Chemical Identifiers
| CAS Number | 2112809-96-6 |
|---|---|
| SMILES | C[C@H]1CCC2=C1C=NC=C2COC |
| InChIKey | ZRJLCVQCZVXUFB-QMMMGPOBSA-N |
Product Overview
Valerianine (CAS 2112809-96-6), with molecular formula C11H15NO and molecular weight 177.12 g/mol. IUPAC: (7S)-4-(methoxymethyl)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine.
Chemical Property Profile of Valerianine
Property Insights of Valerianine
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Valerianine. With a topological polar surface area (TPSA) of 22.1 Ų, Valerianine exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Valerianine has 0 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 Valerianine?
The CAS number of Valerianine is 2112809-96-6.
What is the molecular formula of Valerianine?
The molecular formula of Valerianine is C11H15NO.
What is the molecular weight of Valerianine?
The molecular weight of Valerianine is 177.12 g/mol.
Where can I buy Valerianine?
You can request a quote for Valerianine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Valerianine?
Yes, KEHONG BIO provides custom synthesis services for Valerianine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.