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Glycopyrrolate Impurity 37

CAT: 1299-RM-G122537-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-G122537-01Size:10 mg
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CAS Number
3068-00-6
Synonyms
Butane-1,2,4-triol
Molecular Formula
C4H10O3
Molecular Weight
106.12
Target Alternative Name
Glycopyrrolate
Product Name Synonym
Butane-1,2,4-triol

Chemical Information

1,2,4-Butanetriol

1,2,4-butanetriol is a triol that is butane carrying three hydroxy substituents at position 1, 2 and 4. It has a role as an Escherichia coli metabolite and a bacterial xenobiotic metabolite. It derives from a hydride of a butane.

CAS Number3068-00-6
PubChem CID18302
IUPAC Namebutane-1,2,4-triol
Molecular FormulaC4H10O3
Molecular Weight106.12
XLogP-1.4
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count7
Formal Charge0
Complexity37
SMILES
C(CO)C(CO)O
InChI
InChI=1S/C4H10O3/c5-2-1-4(7)3-6/h4-7H,1-3H2
InChIKey
ARXKVVRQIIOZGF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,2,4-Butanetriol
CAS: 3068-00-6
CID: 18302
Formula: C4H10O3
MW: 106.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight106.12
XLogP3-1.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass106.062994177
Monoisotopic Mass106.062994177
Topological Polar Surface Area60.7 Ų
Heavy Atom Count7
Formal Charge0
Complexity37.9
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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