2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethanol;methanesulfonic acid

C9H13NO6S — CID 22020969

IUPAC2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethanol;methanesulfonic acid
SMILESCS(=O)(=O)O.OCC1COc2cccnc2O1
InChIInChI=1S/C8H9NO3.CH4O3S/c10-4-6-5-11-7-2-1-3-9-8(7)12-6;1-5(2,3)4/h1-3,6,10H,4-5H2;1H3,(H,2,3,4)
InChIKeyQVBXQPYPVUETBK-UHFFFAOYSA-N
MW263.27 g/mol
LogP-0.28
Rot. Bonds1

About 2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethanol;methanesulfonic acid

2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethanol;methanesulfonic acid (PubChem CID 22020969) has the molecular formula C9H13NO6S and a molecular weight of 263.27 g/mol. Its IUPAC name is 2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethanol;methanesulfonic acid.

Molecular Properties

Compound Name2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethanol;methanesulfonic acid
PubChem CID22020969
Molecular FormulaC9H13NO6S
Molecular Weight263.27 g/mol
Exact Mass263.05
IUPAC Name2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethanol;methanesulfonic acid
SMILESCS(=O)(=O)O.OCC1COc2cccnc2O1
InChIInChI=1S/C8H9NO3.CH4O3S/c10-4-6-5-11-7-2-1-3-9-8(7)12-6;1-5(2,3)4/h1-3,6,10H,4-5H2;1H3,(H,2,3,4)
InChIKeyQVBXQPYPVUETBK-UHFFFAOYSA-N
XLogP-0.28
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethanol;hydrochloride
CID 119032041
6,7-dihydro-[1,4]dioxino[2,3-c]pyridazin-7-ylmethanol
CID 90994212
1-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]-N-[[4-(1,1,1-trifluoro-3-methylsulfonylpropan-2-yl)phenyl]methyl]methanamine;hydrochloride
CID 159049336
1-[1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethylamino)ethyl]-4,4-dimethylpiperidine-2,6-dione
CID 139626486
1-[3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethylamino)propyl]pyrimidine-2,4-dione
CID 69255836
1-[3-[[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]methylamino]propyl]-1,3-diazinane-2,4-dione
CID 69256990
3-[5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)-2-ethylidenepent-3-enyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 123405487
[(2S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-yl]methanamine;dihydrochloride
CID 118991735
(5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methanol
CID 21221000
2-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N-methylpyridine-3-carboxamide
CID 124750918
3-[[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CID 129107590
2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-pyridin-2-ylacetamide
CID 969642

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethanol;methanesulfonic acid?
The IUPAC name of 2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethanol;methanesulfonic acid (CID 22020969) is 2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethanol;methanesulfonic acid.
What is the SMILES notation for 2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethanol;methanesulfonic acid?
The canonical SMILES for 2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethanol;methanesulfonic acid is CS(=O)(=O)O.OCC1COc2cccnc2O1.
What is the InChIKey of 2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethanol;methanesulfonic acid?
The InChIKey is QVBXQPYPVUETBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3.CH4O3S/c10-4-6-5-11-7-2-1-3-9-8(7)12-6;1-5(2,3)4/h1-3,6,10H,4-5H2;1H3,(H,2,3,4).
What are the key properties of 2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethanol;methanesulfonic acid?
2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethanol;methanesulfonic acid has a molecular weight of 263.27 g/mol, XLogP of -0.28, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-ylmethanol;methanesulfonic acid is sourced from PubChem (CID 22020969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).