CAS RN: 204317-98-6
FMOC-D-1,2,3,4-TETRAHYDROISOQUINOLINE-1-CARBOXYLIC ACID
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.20250321 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS204317-98-6
- Purity/Analytical Methods: >99.0%
204317-98-6 / (1R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
Basic Information
CAS
204317-98-6
Multi CAS
No
Molecular Formula
C25H21NO4
Molecular Weight
399.400000
Exact Mass
399.147058
SMILES
C1CN([C@H](C2=CC=CC=C21)C(=O)O)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C25H21NO4/c27-24(28)23-17-8-2-1-7-16(17)13-14-26(23)25(29)30-15-22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22/h1-12,22-23H,13-15H2,(H,27,28)/t23-/m1/s1
InChIKey
AGSTVRGPOSEJQQ-HSZRJFAPSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
112.3
TPSA
66.84
LogP / Solubility
WLOGP
4.62
MLOGP
4.09
XLogP3
4.6
Consensus LogP
4.44
Log S (ESOL)
-5.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.45
Class (SILICOS-IT)
Insoluble
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)
-1.88
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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