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CAS 72594-86-6 BENZYL TERT-BUTYL MALONATE molecular structure lightbox
CAS RN: 72594-86-6

BENZYL TERT-BUTYL MALONATE

  • Product code: SSC-182089
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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: 1g, 5g, 10g, 25g, 100g, 500g
  • Available purity: >95%
  • Inventory rows with stock: 2
  • 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 72594-86-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 2 In Stock Beijing Inquiry
5g >95% 1 In Stock Hong Kong Inquiry
10g >95% 0 Out of Stock Shanghai Inquiry
25g >95% 0 Out of Stock Hong Kong Inquiry
100g >95% 0 Out of Stock Beijing Inquiry
500g >95% 0 Out of Stock Shanghai Inquiry

72594-86-6 / 1-O-benzyl 3-O-tert-butyl propanedioate

Standard CAS: 72594-86-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
72594-86-6
Multi CAS
No
Molecular Formula
C14H18O4
Molecular Weight
250.290000
Exact Mass
250.120509
InChI
InChI=1S/C14H18O4/c1-14(2,3)18-13(16)9-12(15)17-10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKey
XKXXXODAXXAFNP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
66.7
TPSA
52.6

LogP / Solubility

WLOGP
2.46
MLOGP
2.17
XLogP3
2.6
Consensus LogP
2.41
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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