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CAS 166591-85-1 2-N-BOC-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 166591-85-1

2-N-BOC-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLIC ACID

  • Product code: SSC-072708
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 5g, 0.25g, 1g, 0.1g
  • Available purity: ≥97%
  • Inventory rows with stock: 6
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 166591-85-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g -- 5 In Stock Hong Kong Inquiry
5g ≥97% 5 In Stock Shanghai Inquiry
0.25g -- 4 In Stock Hong Kong Inquiry
0.25g ≥97% 4 In Stock Hong Kong Inquiry
1g ≥97% 4 In Stock Beijing Inquiry
1g -- 3 In Stock Hong Kong Inquiry
0.1g -- 0 Out of Stock Hong Kong Inquiry
0.1g ≥97% 0 Out of Stock Shenzhen Inquiry

166591-85-1 / 2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

Standard CAS: 166591-85-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
166591-85-1
Multi CAS
No
Molecular Formula
C15H19NO4
Molecular Weight
277.310000
Exact Mass
277.131408
SMILES
CC(C)(C)OC(=O)N1CCC2=CC=CC=C2C1C(=O)O
InChI
InChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-9-8-10-6-4-5-7-11(10)12(16)13(17)18/h4-7,12H,8-9H2,1-3H3,(H,17,18)
InChIKey
KMTRFKAFNRHBCH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
73.46
TPSA
66.84

LogP / Solubility

WLOGP
2.61
MLOGP
2.3
XLogP3
2.4
Consensus LogP
2.44
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
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)
-2.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
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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