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CAS RN: 1156630-89-5
(2,3-Dihydro-benzo[1,4]dioxin-2-yl)-(2-hydroxyMethyl-piperidin-1-yl)-Methanone
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1156630-89-5
- Purity/Analytical Methods: >99.0%
1156630-89-5 / 2,3-dihydro-1,4-benzodioxin-3-yl-[2-(hydroxymethyl)piperidin-1-yl]methanone
(2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)(2-(hydroxymethyl)piperidin-1-yl)methanone | (2,3-Dihydro-benzo[1,4]dioxin-2-yl)-(2-hydroxymethyl-piperidin-1-yl)-methanone | [1-(2,3-DIHYDRO-1,4-BENZODIOXINE-2-CARBONYL)PIPERIDIN-2-YL]METHANOL
Basic Information
CAS
1156630-89-5
Multi CAS
No
Molecular Formula
C15H19NO4
Molecular Weight
277.310000
Exact Mass
277.131408
SMILES
C1CCN(C(C1)CO)C(=O)C2COC3=CC=CC=C3O2
InChI
InChI=1S/C15H19NO4/c17-9-11-5-3-4-8-16(11)15(18)14-10-19-12-6-1-2-7-13(12)20-14/h1-2,6-7,11,14,17H,3-5,8-10H2
InChIKey
JYKIKEXAPFQBBK-UHFFFAOYSA-N
Synonyms
(2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)(2-(hydroxymethyl)piperidin-1-yl)methanone
(2,3-Dihydro-benzo[1,4]dioxin-2-yl)-(2-hydroxymethyl-piperidin-1-yl)-methanone
[1-(2,3-DIHYDRO-1,4-BENZODIOXINE-2-CARBONYL)PIPERIDIN-2-YL]METHANOL
Methanone, (2,3-dihydro-1,4-benzodioxin-2-yl)[2-(hydroxymethyl)-1-piperidinyl]-
2,3-dihydro-1,4-benzodioxin-3-yl-[2-(hydroxymethyl)piperidin-1-yl]methanone
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
72.79
TPSA
59
LogP / Solubility
WLOGP
1.2
MLOGP
1.07
XLogP3
1.4
Consensus LogP
1.22
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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