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CAS 1391733-57-5 5-(Tert-Butoxycarbonyl)-1-Methyl-4,5,6,7-Tetrahydro-1H-[1,2,3]Triazolo[4,5-C]Pyridine-7-Carboxylic Acid molecular structure lightbox
CAS RN: 1391733-57-5

5-(Tert-Butoxycarbonyl)-1-Methyl-4,5,6,7-Tetrahydro-1H-[1,2,3]Triazolo[4,5-C]Pyridine-7-Carboxylic Acid

  • Product code: SSC-049562
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1391733-57-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Beijing Inquiry
0.25g >95% 1 In Stock Shenzhen Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry

1391733-57-5 / 1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine-7-carboxylic acid

Standard CAS: 1391733-57-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1391733-57-5
Multi CAS
No
Molecular Formula
C12H18N4O4
Molecular Weight
282.300000
Exact Mass
282.132805
SMILES
CC(C)(C)OC(=O)N1CC(C2=C(C1)N=NN2C)C(=O)O
InChI
InChI=1S/C12H18N4O4/c1-12(2,3)20-11(19)16-5-7(10(17)18)9-8(6-16)13-14-15(9)4/h7H,5-6H2,1-4H3,(H,17,18)
InChIKey
XVFGRNPTDDWFIY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
1
Molar refractivity
68.02
TPSA
97.55

LogP / Solubility

WLOGP
0.73
MLOGP
0.66
XLogP3
-0.3
Consensus LogP
0.36
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.22
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)
-3.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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