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
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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
630-04-6 / hentriacontane
Basic Information
CAS
630-04-6
Multi CAS
Yes
Molecular Formula
C31H64
Molecular Weight
436.800000
Exact Mass
436.500802
InChI
InChI=1S/C31H64/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3
InChIKey
IUJAMGNYPWYUPM-UHFFFAOYSA-N
Physical Properties
Melting Point
68 °C
67.9 °C
Boiling Point
438 °C
BP: 302 °C at 15 mm Hg
457.00 to 458.00 °C. @ 760.00 mm Hg
Density
Density: 0.781 g/cu cm at 68 °C
Physical Description
Solid
Appearance
Leaves from ethyl acetate
Crystals
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
31
Fraction Csp3
1
Rotatable bonds
28
Molar refractivity
145.24
TPSA
0.0000
LogP / Solubility
WLOGP
12.34
MLOGP
10.89
XLogP3
16.4
Consensus LogP
13.21
Log S (ESOL)
-8.47
Class (ESOL)
Insoluble
Log S (Ali)
-12.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.1
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
3.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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- CAS RN: 15869-85-9
- Product Code: ICTM0284
- Purity/Analytical method: >98.0%(GC)
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