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 | Hong Kong | Inquiry |
3858-78-4 / butan-1-amine;hydrochloride
Basic Information
CAS
3858-78-4
Multi CAS
Yes
Molecular Formula
C4H12CLN
Molecular Weight
109.600000
Exact Mass
109.065827
InChI
InChI=1S/C4H11N.ClH/c1-2-3-4-5;/h2-5H2,1H3;1H
InChIKey
ICXXXLGATNSZAV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
31.21
TPSA
26.02
LogP / Solubility
WLOGP
1.17
MLOGP
1.02
XLogP3
1.17
Consensus LogP
1.12
Log S (ESOL)
-1.12
Class (ESOL)
Soluble
Log S (Ali)
-1.3
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.58
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)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
