CAS RN: 835633-50-6
4-(Hydroxymethyl)piperidine-1-carbaldehyde
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS835633-50-6
- Purity/Analytical Methods: >99.0%
835633-50-6 / 4-(hydroxymethyl)piperidine-1-carbaldehyde
Basic Information
CAS
835633-50-6
Multi CAS
No
Molecular Formula
C7H13NO2
Molecular Weight
143.180000
Exact Mass
143.094629
InChI
InChI=1S/C7H13NO2/c9-5-7-1-3-8(6-10)4-2-7/h6-7,9H,1-5H2
InChIKey
YODDVECJLGSPDW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
37.45
TPSA
40.54
LogP / Solubility
WLOGP
-0.15
MLOGP
-0.14
XLogP3
-0.2
Consensus LogP
-0.16
Log S (ESOL)
-0.5
Class (ESOL)
Very soluble
Log S (Ali)
-0.62
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.7
Class (SILICOS-IT)
Very 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)
-3.7
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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