CAS RN: 16060-65-4
4-guanidinobenzoate
Product Availability
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4 package records4 with current stock2 grade groups
- Product code: starshine_CAS16060-65-4
- Purity/Analytical Methods: >99.0%
16060-65-4 / 4-(diaminomethylideneamino)benzoic acid
Basic Information
CAS
16060-65-4
Multi CAS
No
Molecular Formula
C8H9N3O2
Molecular Weight
179.180000
Exact Mass
179.069477
SMILES
C1=CC(=CC=C1C(=O)O)N=C(N)N
InChI
InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)
InChIKey
SXTSBZBQQRIYCU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
3
Molar refractivity
48.87
TPSA
101.7
LogP / Solubility
WLOGP
0.29
MLOGP
0.25
XLogP3
0.6
Consensus LogP
0.38
Log S (ESOL)
-1.34
Class (ESOL)
Soluble
Log S (Ali)
-1.24
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.31
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
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)
-3.61
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
