CAS RN: 103733-29-5
H-D-TIC-OTBU HCL
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.20250913 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS103733-29-5
- Purity/Analytical Methods: >99.0%
103733-29-5 / tert-butyl (3R)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride
H-D-Tic-Otbu HCl | (R)-tert-Butyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate hydrochloride | MFCD00672372
Basic Information
CAS
103733-29-5
Multi CAS
Yes
Molecular Formula
C14H20ClNO2
Molecular Weight
269.770000
Exact Mass
269.118257
SMILES
CC(C)(C)OC(=O)[C@H]1CC2=CC=CC=C2CN1.Cl
InChI
InChI=1S/C14H19NO2.ClH/c1-14(2,3)17-13(16)12-8-10-6-4-5-7-11(10)9-15-12;/h4-7,12,15H,8-9H2,1-3H3;1H/t12-;/m1./s1
InChIKey
NNKSEUBQDFHGAC-UTONKHPSSA-N
Synonyms
H-D-Tic-Otbu HCl
(R)-tert-Butyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate hydrochloride
MFCD00672372
H-D-Tic-OtBu hydrochloride
(3R)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid tert-butyl ester hydrochloride
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
73.87
TPSA
38.33
LogP / Solubility
WLOGP
2.46
MLOGP
2.18
XLogP3
2.46
Consensus LogP
2.37
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
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)
-2.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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![CAS 103733-49-9 QUINAPRIL RELATED COMPOUND A (50 MG) (ETHYL[3S-[2(R*),3A,11A BETA]]-1,3,4,6,11,11A-HEXAHYDRO-3-METHYL-1,4-DIOXO-ALPHA-(2-PHENY-LETHYL)-2H-PYRAZINO[1,2-B]ISOQUINOLINE-2-ACETATE) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/103733-49-9.gif)
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