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CAS 628-87-5 Iminodiacetonitrile molecular structure lightbox
CAS RN: 628-87-5

Iminodiacetonitrile

  • Product code: SSC-172145
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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: 10g, 25g, 100g
  • Available purity: ≥97%
  • 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 628-87-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥97% 0 Out of Stock Hong Kong Inquiry
25g ≥97% 0 Out of Stock Hong Kong Inquiry
100g ≥97% 0 Out of Stock Shenzhen Inquiry

628-87-5 / 2-(cyanomethylamino)acetonitrile

Standard CAS: 628-87-5 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
628-87-5
Multi CAS
Yes
Molecular Formula
C4H5N3
Molecular Weight
95.100000
Exact Mass
95.048347
InChI
InChI=1S/C4H5N3/c5-1-3-7-4-2-6/h7H,3-4H2
InChIKey
BSRDNMMLQYNQQD-UHFFFAOYSA-N

Physical Properties

Physical Description
Tan to light brown odorless crystals
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
24.1
TPSA
59.61

LogP / Solubility

WLOGP
-0.38
MLOGP
-0.34
XLogP3
-0.6
Consensus LogP
-0.44
Log S (ESOL)
-0.06
Class (ESOL)
Very soluble
Log S (Ali)
-0.07
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.21
Class (SILICOS-IT)
Very 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)
-3.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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