CAS RN: 13043-98-6
HEPTANEDIOIC ACID DIHYDRAZIDE
Product Availability
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5 package records5 with current stock2 grade groups
- Product code: starshine_CAS13043-98-6
- Purity/Analytical Methods: >99.0%
13043-98-6 / heptanedihydrazide
Basic Information
CAS
13043-98-6
Multi CAS
No
Molecular Formula
C7H16N4O2
Molecular Weight
188.230000
Exact Mass
188.127326
SMILES
C(CCC(=O)NN)CCC(=O)NN
InChI
InChI=1S/C7H16N4O2/c8-10-6(12)4-2-1-3-5-7(13)11-9/h1-5,8-9H2,(H,10,12)(H,11,13)
InChIKey
OXAGUPFRAIIDLT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.71
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
4
Molar refractivity
47.75
TPSA
110.24
LogP / Solubility
WLOGP
-1.08
MLOGP
-0.95
XLogP3
-1.5
Consensus LogP
-1.18
Log S (ESOL)
0.07
Class (ESOL)
Highly soluble
Log S (Ali)
-0.32
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.7
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.64
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
