![CAS 936545-85-6 (3S)-2-{[(9H-fluoren-9-yl)methoxy]carbonyl}-6-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/936545-85-6.gif)
CAS RN: 936545-85-6
(3S)-2-{[(9H-fluoren-9-yl)methoxy]carbonyl}-6-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
- Product code: SSC-208002
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
936545-85-6 / (3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-6-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Basic Information
CAS
936545-85-6
Multi CAS
No
Molecular Formula
C25H21NO5
Molecular Weight
415.400000
Exact Mass
415.141973
InChI
InChI=1S/C25H21NO5/c27-17-10-9-15-13-26(23(24(28)29)12-16(15)11-17)25(30)31-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-11,22-23,27H,12-14H2,(H,28,29)/t23-/m0/s1
InChIKey
CIRUVUFIOMTUNA-QHCPKHFHSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
113.85
TPSA
87.07
LogP / Solubility
WLOGP
4.15
MLOGP
3.68
XLogP3
4
Consensus LogP
3.94
Log S (ESOL)
-5.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.17
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.31
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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