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CAS 1086386-69-7 4-Oxo-1-propyl-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyriMidine-2-carboxylic acid molecular structure lightbox
CAS RN: 1086386-69-7

4-Oxo-1-propyl-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyriMidine-2-carboxylic acid

  • Product code: SSC-009906
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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: 0.1g
  • 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 1086386-69-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry

1086386-69-7 / 2-oxo-6-propyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid

4-oxo-1-propyl-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxylic acid | MFCD11655649 | Pyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxylicacid, 1,4-dihydro-4-oxo-1-propyl-

Standard CAS: 1086386-69-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1086386-69-7
Multi CAS
No
Molecular Formula
C14H13N3O3
Molecular Weight
271.270000
Exact Mass
271.095691
SMILES
CCCN1C(=CC2=C1N=C3C=CC=CN3C2=O)C(=O)O
InChI
InChI=1S/C14H13N3O3/c1-2-6-16-10(14(19)20)8-9-12(16)15-11-5-3-4-7-17(11)13(9)18/h3-5,7-8H,2,6H2,1H3,(H,19,20)
InChIKey
PWBOCYZWDNXNMT-UHFFFAOYSA-N
Synonyms
4-oxo-1-propyl-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxylic acid MFCD11655649 Pyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxylicacid, 1,4-dihydro-4-oxo-1-propyl- 2-oxo-6-propyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid 2-OXO-6-PROPYL-1,6,8-TRIAZATRICYCLO[7.4.0.0(3),?]TRIDECA-3(7),4,8,10,12-PENTAENE-5-CARBOXYLIC ACID

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
13
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
74.21
TPSA
76.6

LogP / Solubility

WLOGP
1.76
MLOGP
1.56
XLogP3
1.3
Consensus LogP
1.54
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.24
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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