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CAS 1046861-17-9 2-AMINO-4-CHLORO-5,7-DIHYDRO-PYRROLO[3,4-D]PYRIMIDINE-6-CARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 1046861-17-9

2-AMINO-4-CHLORO-5,7-DIHYDRO-PYRROLO[3,4-D]PYRIMIDINE-6-CARBOXYLIC ACID ETHYL ESTER

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260127 100mg / 250mg / 1g Out of stock 15 business days Inquiry
  • Product code: SSC-006452
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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

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Recorded sizes, purity and stock details for CAS 1046861-17-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1046861-17-9 / ethyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

2-Amino-4-chloro-5,7-dihydro-6H-pyrrolo(3,4-d)pyrimidine-6-carboxylic acid ethyl ester | 2-Amino-4-chloro-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxylic acid ethyl ester | RefChem:464260

Standard CAS: 1046861-17-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1046861-17-9
Multi CAS
Yes
Molecular Formula
C9H11ClN4O2
Molecular Weight
242.660000
Exact Mass
242.057053
SMILES
CCOC(=O)N1CC2=C(C1)N=C(N=C2Cl)N
InChI
InChI=1S/C9H11ClN4O2/c1-2-16-9(15)14-3-5-6(4-14)12-8(11)13-7(5)10/h2-4H2,1H3,(H2,11,12,13)
InChIKey
JBAHBQSAVOXVPF-UHFFFAOYSA-N
Synonyms
2-Amino-4-chloro-5,7-dihydro-6H-pyrrolo(3,4-d)pyrimidine-6-carboxylic acid ethyl ester 2-Amino-4-chloro-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxylic acid ethyl ester RefChem:464260 111-633-8 ETHYL 2-AMINO-4-CHLORO-5H-PYRROLO[3,4-D]PYRIMIDINE-6(7H)-CARBOXYLATE

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
57.72
TPSA
81.34

LogP / Solubility

WLOGP
1.18
MLOGP
1.05
XLogP3
0.5
Consensus LogP
0.91
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.4
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
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)
-3.36

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 Environmental Hazard
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, and P501

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