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CAS 851658-95-2 tert-Butyl [3-hydroxypropyl][2-(3,4-dimethoxyphenyl)ethyl]carbamate molecular structure lightbox
CAS RN: 851658-95-2

tert-Butyl [3-hydroxypropyl][2-(3,4-dimethoxyphenyl)ethyl]carbamate

  • Product code: SSC-193361
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • 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 851658-95-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 2 In Stock Beijing Inquiry
0.25g ≥95% 2 In Stock Shenzhen Inquiry
1g ≥95% 2 In Stock Beijing Inquiry
5g ≥95% 2 In Stock Shanghai Inquiry

851658-95-2 / tert-butyl N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-hydroxypropyl)carbamate

Standard CAS: 851658-95-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
851658-95-2
Multi CAS
No
Molecular Formula
C18H29NO5
Molecular Weight
339.400000
Exact Mass
339.204573
InChI
InChI=1S/C18H29NO5/c1-18(2,3)24-17(21)19(10-6-12-20)11-9-14-7-8-15(22-4)16(13-14)23-5/h7-8,13,20H,6,9-12H2,1-5H3
InChIKey
QRGPBHJISNOBQC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
1
Molar refractivity
92.76
TPSA
68.23

LogP / Solubility

WLOGP
2.87
MLOGP
2.54
XLogP3
2.7
Consensus LogP
2.7
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.2
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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