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CAS 1000339-20-7 3-(6,8-Dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-propionic acid molecular structure lightbox
CAS RN: 1000339-20-7

3-(6,8-Dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)-propionic acid

  • Product code: SSC-000081
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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: 0.25g
  • 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 1000339-20-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

1000339-20-7 / 3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanoic acid

1000339-20-7 | 3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanoic acid | 3-{6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl}propanoic acid

Standard CAS: 1000339-20-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1000339-20-7
Multi CAS
No
Molecular Formula
C10H12N4O2
Molecular Weight
220.230000
Exact Mass
220.096026
SMILES
CC1=C(C(=NN2C1=NN=C2)C)CCC(=O)O
InChI
InChI=1S/C10H12N4O2/c1-6-8(3-4-9(15)16)7(2)13-14-5-11-12-10(6)14/h5H,3-4H2,1-2H3,(H,15,16)
InChIKey
DGACMJHUIBPMDO-UHFFFAOYSA-N
Synonyms
1000339-20-7 3-(6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl)propanoic acid 3-{6,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-7-yl}propanoic acid 3-(6,8-Dimethyl-(1,2,4)triazolo(4,3-b)pyridazin-7-yl)propanoic acid RefChem:493861

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
56.21
TPSA
80.38

LogP / Solubility

WLOGP
0.76
MLOGP
0.67
XLogP3
0.3
Consensus LogP
0.58
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.08
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)
-3.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
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] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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