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CAS 1136-52-3 2,2,8-trimethyl-4H-1,3-dioxino[4,5-c]pyridine-5-methanol molecular structure lightbox
CAS RN: 1136-52-3

2,2,8-trimethyl-4H-1,3-dioxino[4,5-c]pyridine-5-methanol

  • Product code: SSC-013688
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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: 5g
  • 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 1136-52-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1136-52-3 / (2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanol

2,2,8-Trimethyl-4H-1,3-dioxino[4,5-c]pyridine-5-methanol | 2,2,8-Trimethyl-4H-1-3-dioxino(4,5-c)pyridin-5-ylmethanol | 2,2,8-Trimethyl-4H-1,3-dioxino(4,5-c)pyridine-5-methanol

Standard CAS: 1136-52-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1136-52-3
Multi CAS
No
Molecular Formula
C11H15NO3
Molecular Weight
209.240000
Exact Mass
209.105193
SMILES
CC1=NC=C(C2=C1OC(OC2)(C)C)CO
InChI
InChI=1S/C11H15NO3/c1-7-10-9(8(5-13)4-12-7)6-14-11(2,3)15-10/h4,13H,5-6H2,1-3H3
InChIKey
CZFIJMPIIQHVJD-UHFFFAOYSA-N
Synonyms
2,2,8-Trimethyl-4H-1,3-dioxino[4,5-c]pyridine-5-methanol 2,2,8-Trimethyl-4H-1-3-dioxino(4,5-c)pyridin-5-ylmethanol 2,2,8-Trimethyl-4H-1,3-dioxino(4,5-c)pyridine-5-methanol DTXSID70150480 TDPM

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
54.39
TPSA
51.58

LogP / Solubility

WLOGP
1.53
MLOGP
1.35
XLogP3
0.5
Consensus LogP
1.13
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
Class (SILICOS-IT)
Moderately 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)
-2.91

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

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