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CAS 104685-76-9 5,6-DIAMINOPYRIDINE-3-CARBOXYLIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 104685-76-9

5,6-DIAMINOPYRIDINE-3-CARBOXYLIC ACID METHYL ESTER

  • Product code: SSC-006450
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 104685-76-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

104685-76-9 / methyl 5,6-diaminopyridine-3-carboxylate

Methyl 5,6-diaminopyridine-3-carboxylate | RefChem:816620 | 820-792-9

Standard CAS: 104685-76-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104685-76-9
Multi CAS
No
Molecular Formula
C7H9N3O2
Molecular Weight
167.170000
Exact Mass
167.069477
SMILES
COC(=O)C1=CC(=C(N=C1)N)N
InChI
InChI=1S/C7H9N3O2/c1-12-7(11)4-2-5(8)6(9)10-3-4/h2-3H,8H2,1H3,(H2,9,10)
InChIKey
KZFTZZIOEVUOOT-UHFFFAOYSA-N
Synonyms
Methyl 5,6-diaminopyridine-3-carboxylate RefChem:816620 820-792-9 METHYL 5,6-DIAMINONICOTINATE 5,6-Diaminopyridine-3-carboxylic acid methyl ester

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
44.4
TPSA
91.23

LogP / Solubility

WLOGP
0.03
MLOGP
0.02
XLogP3
-0.3
Consensus LogP
-0.08
Log S (ESOL)
-1.2
Class (ESOL)
Soluble
Log S (Ali)
-0.95
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.89
Class (SILICOS-IT)
Very 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)
-3.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
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] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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