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: 100g
- 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 |
|---|---|---|---|---|
| 100g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
42042-71-7 / 4-(propan-2-ylamino)butan-1-ol
Basic Information
CAS
42042-71-7
Multi CAS
No
Molecular Formula
C7H17NO
Molecular Weight
131.220000
Exact Mass
131.131014
InChI
InChI=1S/C7H17NO/c1-7(2)8-5-3-4-6-9/h7-9H,3-6H2,1-2H3
InChIKey
IPLWOCGPIGUXOR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
39.46
TPSA
32.26
LogP / Solubility
WLOGP
0.76
MLOGP
0.66
XLogP3
0.6
Consensus LogP
0.67
Log S (ESOL)
-0.8
Class (ESOL)
Very soluble
Log S (Ali)
-1.18
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.74
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)
-2.98
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
