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CAS 57004-56-5 1-(3-Chloro-4-methylphenyl)guanidine molecular structure lightbox
CAS RN: 57004-56-5

1-(3-Chloro-4-methylphenyl)guanidine

  • Product code: SSC-165097
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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 57004-56-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

57004-56-5 / 2-(3-chloro-4-methylphenyl)guanidine

Standard CAS: 57004-56-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
57004-56-5
Multi CAS
No
Molecular Formula
C8H10CLN3
Molecular Weight
183.640000
Exact Mass
183.056325
InChI
InChI=1S/C8H10ClN3/c1-5-2-3-6(4-7(5)9)12-8(10)11/h2-4H,1H3,(H4,10,11,12)
InChIKey
QIGUYMRVNAYXLC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
51.66
TPSA
64.4

LogP / Solubility

WLOGP
1.55
MLOGP
1.36
XLogP3
2.1
Consensus LogP
1.67
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately 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)
-2.74

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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