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CAS 104685-75-8 methyl 6-amino-5-nitropyridine-3-carboxylate molecular structure lightbox
CAS RN: 104685-75-8

methyl 6-amino-5-nitropyridine-3-carboxylate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251214 100mg / 250mg / 1g / 5g / 10g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: SSC-006449
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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: 5g
  • Available purity: ＞97%
  • 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 104685-75-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

104685-75-8 / methyl 6-amino-5-nitropyridine-3-carboxylate

METHYL 6-AMINO-5-NITROPYRIDINE-3-CARBOXYLATE | DTXSID90548926 | RefChem:356254

Standard CAS: 104685-75-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104685-75-8
Multi CAS
Yes
Molecular Formula
C7H7N3O4
Molecular Weight
197.150000
Exact Mass
197.043656
SMILES
COC(=O)C1=CC(=C(N=C1)N)[N+](=O)[O-]
InChI
InChI=1S/C7H7N3O4/c1-14-7(11)4-2-5(10(12)13)6(8)9-3-4/h2-3H,1H3,(H2,8,9)
InChIKey
DCFLDKSHKLPIQA-UHFFFAOYSA-N
Synonyms
METHYL 6-AMINO-5-NITROPYRIDINE-3-CARBOXYLATE DTXSID90548926 RefChem:356254 DTXCID20499710 848-187-5

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
46.64
TPSA
108.35

LogP / Solubility

WLOGP
0.36
MLOGP
0.32
XLogP3
0.7
Consensus LogP
0.46
Log S (ESOL)
-1.47
Class (ESOL)
Soluble
Log S (Ali)
-1.44
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.48
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)
-3.67

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] 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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