CAS RN: 646-14-0
1-NITROHEXANE
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: SSC-174315
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: 5g
- Available purity: ≥97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥97% | 0 Out of Stock | Shenzhen | Inquiry |
646-14-0 / 1-nitrohexane
Basic Information
CAS
646-14-0
Multi CAS
No
Molecular Formula
C6H13NO2
Molecular Weight
131.170000
Exact Mass
131.094629
InChI
InChI=1S/C6H13NO2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3
InChIKey
FEYJIFXFOHFGCC-UHFFFAOYSA-N
Physical Properties
Boiling Point
356 to 358 °F at 760 mmHg (NTP, 1992)
Density
0.939 (NTP, 1992) - Less dense than water; will float
Physical Description
1-nitrohexane is a clear colorless liquid. Insoluble in water. (NTP, 1992)
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
36
TPSA
43.14
LogP / Solubility
WLOGP
1.84
MLOGP
1.61
XLogP3
2.7
Consensus LogP
2.05
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.64
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)
-2.21
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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