CAS RN: 1158755-34-0
2-(2-(Tert-Butoxycarbonyl)-1,2,3,4-Tetrahydroisoquinolin-7-Yl)Acetic Acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260218 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1158755-34-0
- Purity/Analytical Methods: >99.0%
1158755-34-0 / 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid
2-{2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}acetic acid | 2-(2-((tert-butoxy)carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)acetic acid | RefChem:452355
Basic Information
CAS
1158755-34-0
Multi CAS
No
Molecular Formula
C16H21NO4
Molecular Weight
291.340000
Exact Mass
291.147058
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C=C(C=C2)CC(=O)O
InChI
InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-7-6-12-5-4-11(9-14(18)19)8-13(12)10-17/h4-5,8H,6-7,9-10H2,1-3H3,(H,18,19)
InChIKey
GWWGBEWIQQTBEL-UHFFFAOYSA-N
Synonyms
2-{2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}acetic acid
2-(2-((tert-butoxy)carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)acetic acid
RefChem:452355
965-619-9
2-(2-(TERT-BUTOXYCARBONYL)-1,2,3,4-TETRAHYDROISOQUINOLIN-7-YL)ACETIC ACID
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
78.13
TPSA
66.84
LogP / Solubility
WLOGP
2.61
MLOGP
2.31
XLogP3
2.1
Consensus LogP
2.34
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
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)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
