CAS RN: 183958-71-6
3(S)-3-Hydroxymethyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251231 | 1g / 5g / 10g | Confirm by inquiry | Shanghai | 3-5 business days | Inquiry |
- Product code: starshine_CAS183958-71-6
- Purity/Analytical Methods: >99.0%
183958-71-6 / tert-butyl (3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
Basic Information
CAS
183958-71-6
Multi CAS
No
Molecular Formula
C15H21NO3
Molecular Weight
263.330000
Exact Mass
263.152144
SMILES
CC(C)(C)OC(=O)N1CC2=CC=CC=C2C[C@H]1CO
InChI
InChI=1S/C15H21NO3/c1-15(2,3)19-14(18)16-9-12-7-5-4-6-11(12)8-13(16)10-17/h4-7,13,17H,8-10H2,1-3H3/t13-/m0/s1
InChIKey
FPIKXSHVYZIKOS-ZDUSSCGKSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
72.8
TPSA
49.77
LogP / Solubility
WLOGP
2.34
MLOGP
2.07
XLogP3
2
Consensus LogP
2.14
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
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)
-2.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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