CAS RN: 6959-71-3
3-Butoxypropionitrile
Product Availability
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2 package records2 with current stock1 grade group
- Product code: SSC-179279
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 5ml, 10ml, 25ml, 100ml
- Available purity: >97%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
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6959-71-3 / 3-butoxypropanenitrile
Basic Information
CAS
6959-71-3
Multi CAS
Yes
Molecular Formula
C7H13NO
Molecular Weight
127.180000
Exact Mass
127.099714
InChI
InChI=1S/C7H13NO/c1-2-3-6-9-7-4-5-8/h2-4,6-7H2,1H3
InChIKey
AWVNJBFNHGQUQU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.86
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
35.96
TPSA
33.02
LogP / Solubility
WLOGP
1.72
MLOGP
1.5
XLogP3
1
Consensus LogP
1.41
Log S (ESOL)
-1.38
Class (ESOL)
Soluble
Log S (Ali)
-1.84
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.51
Class (SILICOS-IT)
Moderately 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)
-2.28
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
