CAS RN: 847696-16-6
S-N,N,3-triMethylbutane-1,2-diaMine
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250501 | 50mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai, Shandong | 5-7 business days | Inquiry |
- Product code: starshine_CAS847696-16-6
- Purity/Analytical Methods: >99.0%
847696-16-6 / (2S)-1-N,1-N,3-trimethylbutane-1,2-diamine
Basic Information
CAS
847696-16-6
Multi CAS
Yes
Molecular Formula
C7H18N2
Molecular Weight
130.230000
Exact Mass
130.146999
InChI
InChI=1S/C7H18N2/c1-6(2)7(8)5-9(3)4/h6-7H,5,8H2,1-4H3/t7-/m1/s1
InChIKey
ZKUQESYHKKBVDE-SSDOTTSWSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
41.37
TPSA
29.26
LogP / Solubility
WLOGP
0.53
MLOGP
0.46
XLogP3
0.7
Consensus LogP
0.56
Log S (ESOL)
-0.78
Class (ESOL)
Very soluble
Log S (Ali)
-1.01
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.31
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)
-3.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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