CAS RN: 1174642-69-3
3,5-diamino-N-(pyridin-3-ylmethyl)benzamide
- Product code: SSC-017335
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 | Hong Kong | Inquiry |
1174642-69-3 / 3,5-diamino-N-(pyridin-3-ylmethyl)benzamide
3,5-diamino-N-(pyridin-3-ylmethyl)benzamide | RefChem:486603 | 988-214-9
Basic Information
CAS
1174642-69-3
Multi CAS
No
Molecular Formula
C13H14N4O
Molecular Weight
242.280000
Exact Mass
242.116761
SMILES
C1=CC(=CN=C1)CNC(=O)C2=CC(=CC(=C2)N)N
InChI
InChI=1S/C13H14N4O/c14-11-4-10(5-12(15)6-11)13(18)17-8-9-2-1-3-16-7-9/h1-7H,8,14-15H2,(H,17,18)
InChIKey
BVGLECMQARBFOT-UHFFFAOYSA-N
Synonyms
3,5-diamino-N-(pyridin-3-ylmethyl)benzamide
RefChem:486603
988-214-9
MFCD16364320
3,5-Diamino-n-(3-pyridinylmethyl)benzamide
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
70.67
TPSA
94.03
LogP / Solubility
WLOGP
1.18
MLOGP
1.04
XLogP3
0.3
Consensus LogP
0.84
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
Class (SILICOS-IT)
Moderately 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)
-3.36
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
Customers Also Viewed
-
![CAS 1174730-77-8 Tetrahydro-1H-pyrrolo[3,4-c]isoxazole-5(3H)-carboxylic acid phenylmethyl ester molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
Tetrahydro-1H-pyrrolo[3,4-c]isoxazole-5(3H)-carboxylic acid phenylmethyl ester
- CAS RN: 1174730-77-8
- Product Code: SSC-017339
-
ethyl 4-hydroxy-8-isopropyl-6,7-diMethoxy-2-naphthoate
- CAS RN: 1174764-48-7
- Product Code: starshine_CAS1174764-48-7
- Purity/Analytical method: >99.0%
-
2,4-Dimethyl-2H-pyrazole-3-sulfonyl chloride
- CAS RN: 1174834-52-6
- Product Code: SSC-017344
-
ETHYL 1-ISOPROPYL-3-METHYL-6-OXO-6,7-DIHYDRO-1H-PYRAZOLO[3,4-B]PYRIDINE-4-CARBOXYLATE
- CAS RN: 1174844-27-9
- Product Code: starshine_CAS1174844-27-9
- Purity/Analytical method: >99.0%
-
1-ethyl-5-methyl-1H-pyrazol-4-amine(SALTDATA: 2HCl)
- CAS RN: 1174882-85-9
- Product Code: SSC-017350
-
![CAS 1174730-77-8 Tetrahydro-1H-pyrrolo[3,4-c]isoxazole-5(3H)-carboxylic acid phenylmethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1174730-77-8.gif)
![CAS 1174844-27-9 ETHYL 1-ISOPROPYL-3-METHYL-6-OXO-6,7-DIHYDRO-1H-PYRAZOLO[3,4-B]PYRIDINE-4-CARBOXYLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1174844-27-9.gif)
