![CAS 1373116-05-2 (5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1373116-05-2.gif)
CAS RN: 1373116-05-2
(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol
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.20251223 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1373116-05-2
- Purity/Analytical Methods: >99.0%
1373116-05-2 / (5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol
Basic Information
CAS
1373116-05-2
Multi CAS
No
Molecular Formula
C16H16F2N2O
Molecular Weight
290.310000
Exact Mass
290.123069
SMILES
C1C[C@H](C2=C(C=CC=N2)[C@H]([C@@H]1C3=C(C(=CC=C3)F)F)N)O
InChI
InChI=1S/C16H16F2N2O/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/t10-,13+,15-/m0/s1
InChIKey
LZGRTPPTGDJDKZ-ZBINZKHDSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.31
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
74.46
TPSA
59.14
LogP / Solubility
WLOGP
2.97
MLOGP
2.62
XLogP3
1.4
Consensus LogP
2.33
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.13
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 2 of 2 companies. For more detailed information, please visit ECHA C&L website.
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