[email protected]
CAS 1020-31-1 3,5-Di-tert-butylcatechol molecular structure lightbox
CAS RN: 1020-31-1

3,5-Di-tert-butylcatechol

  • Product code: SSC-003200
GET A QUOTE
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: 25g, 5g, 100g, 10g, 500g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 1020-31-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 5 In Stock Beijing Inquiry
5g ≥95% 4 In Stock Shanghai Inquiry
100g ≥95% 3 In Stock Shenzhen Inquiry
10g ≥95% 2 In Stock Beijing Inquiry
500g ≥95% 0 Out of Stock Shanghai Inquiry

1020-31-1 / 3,5-ditert-butylbenzene-1,2-diol

3,5-Di-tert-butylcatechol | 1,2-Benzenediol, 3,5-bis(1,1-dimethylethyl)- | 1328KN3F8B

Standard CAS: 1020-31-1 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1020-31-1
Multi CAS
No
Molecular Formula
C14H22O2
Molecular Weight
222.320000
Exact Mass
222.161980
SMILES
CC(C)(C)C1=CC(=C(C(=C1)O)O)C(C)(C)C
InChI
InChI=1S/C14H22O2/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8,15-16H,1-6H3
InChIKey
PJZLSMMERMMQBJ-UHFFFAOYSA-N
Synonyms
3,5-Di-tert-butylcatechol 1,2-Benzenediol, 3,5-bis(1,1-dimethylethyl)- 1328KN3F8B NSC-59767 DTXSID4061414

Physical Properties

Physical Description
White to light brown solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
67.17
TPSA
40.46

LogP / Solubility

WLOGP
3.69
MLOGP
3.25
XLogP3
4.6
Consensus LogP
3.85
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.17
Class (SILICOS-IT)
Slightly 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)
-1.45

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us