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CAS 178445-89-1 R)-1-(3-(tert-butoxycarbonylmethoxy)phenyl)-3-(3,4-dimethoxyphenyl)-propan-1-ol molecular structure lightbox
CAS RN: 178445-89-1

R)-1-(3-(tert-butoxycarbonylmethoxy)phenyl)-3-(3,4-dimethoxyphenyl)-propan-1-ol

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250709 100mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-079149
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 178445-89-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

178445-89-1 / tert-butyl 2-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]phenoxy]acetate

Standard CAS: 178445-89-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
178445-89-1
Multi CAS
No
Molecular Formula
C23H30O6
Molecular Weight
402.500000
Exact Mass
402.204239
SMILES
CC(C)(C)OC(=O)COC1=CC=CC(=C1)[C@@H](CCC2=CC(=C(C=C2)OC)OC)O
InChI
InChI=1S/C23H30O6/c1-23(2,3)29-22(25)15-28-18-8-6-7-17(14-18)19(24)11-9-16-10-12-20(26-4)21(13-16)27-5/h6-8,10,12-14,19,24H,9,11,15H2,1-5H3/t19-/m1/s1
InChIKey
LTSMVCSYXYLQNM-LJQANCHMSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
1
Molar refractivity
110.61
TPSA
74.22

LogP / Solubility

WLOGP
4.09
MLOGP
3.62
XLogP3
4.2
Consensus LogP
3.97
Log S (ESOL)
-4.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.75
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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