CAS RN: 1048668-05-8
Cis-3-Hydroxycyclopentanecarbonitrile
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251010 | 100mg / 250mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1048668-05-8
- Purity/Analytical Methods: >99.0%
1048668-05-8 / cis-(1S,3R)-3-hydroxycyclopentane-1-carbonitrile
3-hydroxycyclopentane-1-carbonitrile | RefChem:502548 | 874-700-7
Basic Information
CAS
1048668-05-8
Multi CAS
Yes
Molecular Formula
C6H9NO
Molecular Weight
111.140000
Exact Mass
111.068414
SMILES
C1C[C@H](C[C@H]1C#N)O
InChI
InChI=1S/C6H9NO/c7-4-5-1-2-6(8)3-5/h5-6,8H,1-3H2/t5-,6+/m0/s1
InChIKey
CBYFMEDJHNTXQX-NTSWFWBYSA-N
Synonyms
3-hydroxycyclopentane-1-carbonitrile
RefChem:502548
874-700-7
3-hydroxycyclopentanecarbonitrile
MFCD21184625
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.83
H-bond acceptors
2
H-bond donors
1
Molar refractivity
28.96
TPSA
44.02
LogP / Solubility
WLOGP
0.67
MLOGP
0.58
XLogP3
0.2
Consensus LogP
0.48
Log S (ESOL)
-0.95
Class (ESOL)
Very soluble
Log S (Ali)
-0.96
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.94
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)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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