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CAS 64277-87-8 Methyl 3,5-Di-tert-butylbenzoate molecular structure lightbox
CAS RN: 64277-87-8

Methyl 3,5-Di-tert-butylbenzoate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250428 1g / 5g / 10g Out of stock 5-7 business days Inquiry
  • Product code: ICTD2695
  • Purity/Analytical Methods: >98.0%(GC)
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64277-87-8 / methyl 3,5-ditert-butylbenzoate

Standard CAS: 64277-87-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
64277-87-8
Multi CAS
No
Molecular Formula
C16H24O2
Molecular Weight
248.360000
Exact Mass
248.177630
InChI
InChI=1S/C16H24O2/c1-15(2,3)12-8-11(14(17)18-7)9-13(10-12)16(4,5)6/h8-10H,1-7H3
InChIKey
ZEIOQJMJXFVPOG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
75.18
TPSA
26.3

LogP / Solubility

WLOGP
4.07
MLOGP
3.59
XLogP3
5.1
Consensus LogP
4.25
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.35

Drug-likeness / Medicinal Chemistry

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

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