![CAS 173731-96-9 Benzoic acid, 4-[(aminoiminomethyl)amino]-2-methoxy- (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/173731-96-9.gif)
CAS RN: 173731-96-9
Benzoic acid, 4-[(aminoiminomethyl)amino]-2-methoxy- (9CI)
- Product code: SSC-076279
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: 1g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
173731-96-9 / 4-(diaminomethylideneamino)-2-methoxybenzoic acid
Basic Information
CAS
173731-96-9
Multi CAS
No
Molecular Formula
C9H11N3O3
Molecular Weight
209.200000
Exact Mass
209.080041
SMILES
COC1=C(C=CC(=C1)N=C(N)N)C(=O)O
InChI
InChI=1S/C9H11N3O3/c1-15-7-4-5(12-9(10)11)2-3-6(7)8(13)14/h2-4H,1H3,(H,13,14)(H4,10,11,12)
InChIKey
GYYCWERYJWNAKZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
55.42
TPSA
110.93
LogP / Solubility
WLOGP
0.3
MLOGP
0.26
XLogP3
-0.2
Consensus LogP
0.12
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.63
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)
-3.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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