CAS RN: 1219193-98-2
5-Hydroxymethyl-2-furaldehyde-13C6
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS1219193-98-2
- Purity/Analytical Methods: >99.0%
1219193-98-2 / 5-(hydroxy(113C)methyl)(2,3,4,5-13C4)furan-2-carbaldehyde
Basic Information
CAS
1219193-98-2
Multi CAS
No
Molecular Formula
C6H6O3
Molecular Weight
132.066000
Exact Mass
132.051823
SMILES
[13CH]1=[13C](O[13C](=[13CH]1)[13CH]=O)[13CH2]O
InChI
InChI=1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKey
NOEGNKMFWQHSLB-IDEBNGHGSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
30.02
TPSA
50.44
LogP / Solubility
WLOGP
0.58
MLOGP
0.51
XLogP3
-0.6
Consensus LogP
0.16
Log S (ESOL)
-1.27
Class (ESOL)
Soluble
Log S (Ali)
-1.02
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.2
Class (SILICOS-IT)
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)
-3.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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