CAS RN: 1165923-89-6
tert-butyl 6-hydroxy-5-methyl-3,4-dihydroisoquinoline-2(1H)-carboxylate
- Product code: SSC-016544
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 | Beijing | Inquiry |
1165923-89-6 / tert-butyl 6-hydroxy-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
TERT-BUTYL 6-HYDROXY-5-METHYL-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXYLATE | DTXSID60716473 | RefChem:383705
Basic Information
CAS
1165923-89-6
Multi CAS
No
Molecular Formula
C15H21NO3
Molecular Weight
263.330000
Exact Mass
263.152144
SMILES
CC1=C(C=CC2=C1CCN(C2)C(=O)OC(C)(C)C)O
InChI
InChI=1S/C15H21NO3/c1-10-12-7-8-16(14(18)19-15(2,3)4)9-11(12)5-6-13(10)17/h5-6,17H,7-9H2,1-4H3
InChIKey
RAHWFMIZBGSPOO-UHFFFAOYSA-N
Synonyms
TERT-BUTYL 6-HYDROXY-5-METHYL-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXYLATE
DTXSID60716473
RefChem:383705
DTXCID60667219
tert-butyl 6-hydroxy-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
73.19
TPSA
49.77
LogP / Solubility
WLOGP
2.99
MLOGP
2.64
XLogP3
2.6
Consensus LogP
2.74
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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