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CAS 108831-49-8 4-(2-PYRROLIDINYL)-PYRIMIDINE molecular structure lightbox
CAS RN: 108831-49-8

4-(2-PYRROLIDINYL)-PYRIMIDINE

  • Product code: SSC-010066
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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 108831-49-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

108831-49-8 / 4-pyrrolidin-2-ylpyrimidine

4-(Pyrrolidin-2-yl)pyrimidine | RefChem:516891 | 891-861-9

Standard CAS: 108831-49-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
108831-49-8
Multi CAS
Yes
Molecular Formula
C8H11N3
Molecular Weight
149.190000
Exact Mass
149.095297
SMILES
C1CC(NC1)C2=NC=NC=C2
InChI
InChI=1S/C8H11N3/c1-2-7(10-4-1)8-3-5-9-6-11-8/h3,5-7,10H,1-2,4H2
InChIKey
AXENJVBPOZAZTL-UHFFFAOYSA-N
Synonyms
4-(Pyrrolidin-2-yl)pyrimidine RefChem:516891 891-861-9 4-(2-Pyrrolidinyl)-pyrimidine 4-Pyrrolidin-2-ylpyrimidine

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
42.01
TPSA
37.81

LogP / Solubility

WLOGP
0.9
MLOGP
0.79
XLogP3
0.1
Consensus LogP
0.6
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-1.43
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.5
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Corrosive Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H310 (50%): Fatal in contact with skin [Danger Acute toxicity, dermal] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (50%): May cause an allergic skin reaction [Warning Sensitization, Skin] H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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