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CAS 198561-27-2 (R)-3-hydroxypentanenitrile molecular structure lightbox
CAS RN: 198561-27-2

(R)-3-hydroxypentanenitrile

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251106 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS198561-27-2
  • Purity/Analytical Methods: >99.0%
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198561-27-2 / (3R)-3-hydroxypentanenitrile

Standard CAS: 198561-27-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
198561-27-2
Multi CAS
No
Molecular Formula
C5H9NO
Molecular Weight
99.130000
Exact Mass
99.068414
SMILES
CC[C@H](CC#N)O
InChI
InChI=1S/C5H9NO/c1-2-5(7)3-4-6/h5,7H,2-3H2,1H3/t5-/m1/s1
InChIKey
FXHRDEQPODSZQL-RXMQYKEDSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
26.53
TPSA
44.02

LogP / Solubility

WLOGP
0.67
MLOGP
0.58
XLogP3
0.2
Consensus LogP
0.48
Log S (ESOL)
-0.75
Class (ESOL)
Very soluble
Log S (Ali)
-0.86
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.1
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)
-2.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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