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CAS 4111-08-4 2-hydroxy-2-methylbutanenitrile molecular structure lightbox
CAS RN: 4111-08-4

2-hydroxy-2-methylbutanenitrile

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260208 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS4111-08-4
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: 95%+
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 4111-08-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g 95%+ 0 Out of Stock Shanghai Inquiry

4111-08-4 / 2-hydroxy-2-methylbutanenitrile

Standard CAS: 4111-08-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4111-08-4
Multi CAS
No
Molecular Formula
C5H9NO
Molecular Weight
99.130000
Exact Mass
99.068414
InChI
InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3
InChIKey
VMEHOTODTPXCKT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

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

LogP / Solubility

WLOGP
0.67
MLOGP
0.58
XLogP3
0.4
Consensus LogP
0.55
Log S (ESOL)
-0.81
Class (ESOL)
Very soluble
Log S (Ali)
-0.86
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.98
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)
-2.85

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
2

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