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CAS 1030012-30-6 ethyl 5-(aminomethyl)-2-furoate hydrochloride molecular structure lightbox
CAS RN: 1030012-30-6

ethyl 5-(aminomethyl)-2-furoate hydrochloride

  • Product code: SSC-004429
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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 1030012-30-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1030012-30-6 / ethyl 5-(aminomethyl)furan-2-carboxylate;hydrochloride

ethyl 5-(aminomethyl)furan-2-carboxylate hydrochloride | Ethyl 5-(aminomethyl)-2-furoate hydrochloride | MFCD02815367

Standard CAS: 1030012-30-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1030012-30-6
Multi CAS
No
Molecular Formula
C8H12ClNO3
Molecular Weight
205.640000
Exact Mass
205.050571
SMILES
CCOC(=O)C1=CC=C(O1)CN.Cl
InChI
InChI=1S/C8H11NO3.ClH/c1-2-11-8(10)7-4-3-6(5-9)12-7;/h3-4H,2,5,9H2,1H3;1H
InChIKey
QWKHQXVYHSASMP-UHFFFAOYSA-N
Synonyms
ethyl 5-(aminomethyl)furan-2-carboxylate hydrochloride Ethyl 5-(aminomethyl)-2-furoate hydrochloride MFCD02815367 ethyl 5-(aminomethyl)furan-2-carboxylate;hydrochloride Ethyl-5-(aminomethyl)-2-furoate hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
49.8
TPSA
65.46

LogP / Solubility

WLOGP
1.34
MLOGP
1.18
XLogP3
1.34
Consensus LogP
1.29
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
Class (SILICOS-IT)
Moderately 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)
-3.03

Drug-likeness / Medicinal Chemistry

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

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