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CAS 6275-82-7 Benzoic acid,4-[(cyanomethyl)amino]- molecular structure lightbox
CAS RN: 6275-82-7

Benzoic acid,4-[(cyanomethyl)amino]-

  • Product code: SSC-172050
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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

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 6275-82-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

6275-82-7 / 4-(cyanomethylamino)benzoic acid

Standard CAS: 6275-82-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6275-82-7
Multi CAS
Yes
Molecular Formula
C9H8N2O2
Molecular Weight
176.170000
Exact Mass
176.058578
InChI
InChI=1S/C9H8N2O2/c10-5-6-11-8-3-1-7(2-4-8)9(12)13/h1-4,11H,6H2,(H,12,13)
InChIKey
BYJDWVPJZIZFCW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
47.5
TPSA
73.12

LogP / Solubility

WLOGP
1.32
MLOGP
1.16
XLogP3
1.2
Consensus LogP
1.23
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.26
Class (SILICOS-IT)
Moderately 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)
-2.86

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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