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CAS 850689-13-3 2-Pyrrolidinone, 3,3-difluoro-5-(hydroxyMethyl)-, (5S)- molecular structure lightbox
CAS RN: 850689-13-3

2-Pyrrolidinone, 3,3-difluoro-5-(hydroxyMethyl)-, (5S)-

  • Product code: SSC-193089
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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, 0.25g, 1g, 5g
  • 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 850689-13-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

850689-13-3 / methyl 4,5-diaminopyridine-2-carboxylate

Standard CAS: 850689-13-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
850689-13-3
Multi CAS
No
Molecular Formula
C7H9N3O2
Molecular Weight
167.170000
Exact Mass
167.069477
InChI
InChI=1S/C7H9N3O2/c1-12-7(11)6-2-4(8)5(9)3-10-6/h2-3H,9H2,1H3,(H2,8,10)
InChIKey
PLICIZFHDSQJEI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
44.4
TPSA
91.23

LogP / Solubility

WLOGP
0.03
MLOGP
0.02
XLogP3
-0.3
Consensus LogP
-0.08
Log S (ESOL)
-1.2
Class (ESOL)
Soluble
Log S (Ali)
-0.95
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.89
Class (SILICOS-IT)
Very 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)
-3.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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