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CAS 137281-39-1 4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic Acid molecular structure lightbox
CAS RN: 137281-39-1

4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic Acid

  • Product code: SSC-046750
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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: 5g
  • Available purity: >98.0%(HPLC)(T)
  • 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 137281-39-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >98.0%(HPLC)(T) 0 Out of Stock Shenzhen Inquiry

137281-39-1 / 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid

Standard CAS: 137281-39-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
137281-39-1
Multi CAS
No
Molecular Formula
C15H14N4O3
Molecular Weight
298.300000
Exact Mass
298.106590
SMILES
C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)O
InChI
InChI=1S/C15H14N4O3/c16-15-18-12-11(13(20)19-15)10(7-17-12)6-3-8-1-4-9(5-2-8)14(21)22/h1-2,4-5,7H,3,6H2,(H,21,22)(H4,16,17,18,19,20)
InChIKey
AIZPFZIKHIJCQX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
15
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
4
Molar refractivity
81.94
TPSA
124.86

LogP / Solubility

WLOGP
1.32
MLOGP
1.17
XLogP3
1
Consensus LogP
1.16
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.17
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant Health Hazard
Signal
Danger Warning
GHS Hazard Statements
H301 (75%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (25%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (25%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (25%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H351 (75%): Suspected of causing cancer [Warning Carcinogenicity]
Precautionary Statement Codes
P203, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 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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