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CAS 10425-05-5 [5-(TERT-BUTYL)-2-HYDROXYPHENYL](PHENYL)METHANONE molecular structure lightbox
CAS RN: 10425-05-5

[5-(TERT-BUTYL)-2-HYDROXYPHENYL](PHENYL)METHANONE

  • Product code: SSC-006004
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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: 1g
  • 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 10425-05-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

10425-05-5 / (5-tert-butyl-2-hydroxyphenyl)-phenylmethanone

(5-Tert-butyl-2-hydroxyphenyl)(phenyl)methanone | DTXSID10333730 | RefChem:209534

Standard CAS: 10425-05-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
10425-05-5
Multi CAS
No
Molecular Formula
C17H18O2
Molecular Weight
254.320000
Exact Mass
254.130680
SMILES
CC(C)(C)C1=CC(=C(C=C1)O)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C17H18O2/c1-17(2,3)13-9-10-15(18)14(11-13)16(19)12-7-5-4-6-8-12/h4-11,18H,1-3H3
InChIKey
IAAWULFRQOKLJI-UHFFFAOYSA-N
Synonyms
(5-Tert-butyl-2-hydroxyphenyl)(phenyl)methanone DTXSID10333730 RefChem:209534 DTXCID20284820 (5-(tert-Butyl)-2-hydroxyphenyl)(phenyl)methanone

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
76.68
TPSA
37.3

LogP / Solubility

WLOGP
3.92
MLOGP
3.46
XLogP3
5.2
Consensus LogP
4.19
Log S (ESOL)
-4.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.81
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.49

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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