![CAS 1373116-07-4 (5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol:dihydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1373116-07-4.gif)
CAS RN: 1373116-07-4
(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol:dihydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250623 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1373116-07-4
- Purity/Analytical Methods: >99.0%
1373116-07-4 / (5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol;dihydrochloride
Basic Information
CAS
1373116-07-4
Multi CAS
No
Molecular Formula
C16H18Cl2F2N2O
Molecular Weight
363.200000
Exact Mass
362.076425
SMILES
C1C[C@H](C2=C(C=CC=N2)[C@H]([C@@H]1C3=C(C(=CC=C3)F)F)N)O.Cl.Cl
InChI
InChI=1S/C16H16F2N2O.2ClH/c17-12-5-1-3-9(14(12)18)10-6-7-13(21)16-11(15(10)19)4-2-8-20-16;;/h1-5,8,10,13,15,21H,6-7,19H2;2*1H/t10-,13+,15-;;/m0../s1
InChIKey
CVLHZDNYCBDZFV-YXZKBNGESA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.31
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
88.95
TPSA
59.14
LogP / Solubility
WLOGP
3.81
MLOGP
3.38
XLogP3
3.81
Consensus LogP
3.67
Log S (ESOL)
-4.82
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.31
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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