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CAS 1170778-05-8 methyl 4-aminofuran-2-carboxylate molecular structure lightbox
CAS RN: 1170778-05-8

methyl 4-aminofuran-2-carboxylate

  • Product code: SSC-016904
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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: 1g
  • 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 1170778-05-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1170778-05-8 / methyl 4-aminofuran-2-carboxylate

methyl 4-aminofuran-2-carboxylate | methyl 4-amino-furan-2-carboxylate | MFCD23134166

Standard CAS: 1170778-05-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1170778-05-8
Multi CAS
No
Molecular Formula
C6H7NO3
Molecular Weight
141.120000
Exact Mass
141.042593
SMILES
COC(=O)C1=CC(=CO1)N
InChI
InChI=1S/C6H7NO3/c1-9-6(8)5-2-4(7)3-10-5/h2-3H,7H2,1H3
InChIKey
YFVAXGLBXSDYEN-UHFFFAOYSA-N
Synonyms
methyl 4-aminofuran-2-carboxylate methyl 4-amino-furan-2-carboxylate MFCD23134166 SCHEMBL22833444 Methyl 4-amino-2-furancarboxylate

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
34.46
TPSA
65.46

LogP / Solubility

WLOGP
0.65
MLOGP
0.56
XLogP3
0.5
Consensus LogP
0.57
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.19
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.24
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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