CAS RN: 1072-21-5
Adipaldehyde, 95%,1M solution in water
Product Availability
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4 package records4 with current stock1 grade group
- Product code: LINA886998
1072-21-5 / hexanedial
Adipaldehyde | Hexanedial | Adipic dialdehyde
Basic Information
CAS
1072-21-5
Multi CAS
Yes
Molecular Formula
C6H10O2
Molecular Weight
114.140000
Exact Mass
114.068080
SMILES
C(CCC=O)CC=O
InChI
InChI=1S/C6H10O2/c7-5-3-1-2-4-6-8/h5-6H,1-4H2
InChIKey
UMHJEEQLYBKSAN-UHFFFAOYSA-N
Synonyms
Adipaldehyde
Hexanedial
Adipic dialdehyde
6W2N7U6ZHE
DTXSID10147935
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.67
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
30.6
TPSA
34.14
LogP / Solubility
WLOGP
0.94
MLOGP
0.82
XLogP3
-0.2
Consensus LogP
0.52
Log S (ESOL)
-0.81
Class (ESOL)
Very soluble
Log S (Ali)
-1.18
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.79
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)
-2.75
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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