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CAS 115816-31-4 C-[1-(3-CHLORO-PHENYL)-CYCLOPROPYL]-METHYLAMINE molecular structure lightbox
CAS RN: 115816-31-4

C-[1-(3-CHLORO-PHENYL)-CYCLOPROPYL]-METHYLAMINE

  • Product code: SSC-015539
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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: 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 115816-31-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

115816-31-4 / [1-(3-chlorophenyl)cyclopropyl]methanamine

(1-(3-CHLOROPHENYL)CYCLOPROPYL)METHANAMINE | [1-(3-chlorophenyl)cyclopropyl]methanamine | 1-(3-Chlorophenyl)cyclopropanemethanamine

Standard CAS: 115816-31-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
115816-31-4
Multi CAS
No
Molecular Formula
C10H12ClN
Molecular Weight
181.660000
Exact Mass
181.065827
SMILES
C1CC1(CN)C2=CC(=CC=C2)Cl
InChI
InChI=1S/C10H12ClN/c11-9-3-1-2-8(6-9)10(7-12)4-5-10/h1-3,6H,4-5,7,12H2
InChIKey
PCAQCRJAVGXMQF-UHFFFAOYSA-N
Synonyms
(1-(3-CHLOROPHENYL)CYCLOPROPYL)METHANAMINE [1-(3-chlorophenyl)cyclopropyl]methanamine 1-(3-Chlorophenyl)cyclopropanemethanamine MFCD07374428 1-[1-(3-Chlorophenyl)cyclopropyl]methanamine

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.42
TPSA
26.02

LogP / Solubility

WLOGP
2.33
MLOGP
2.05
XLogP3
2.2
Consensus LogP
2.19
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.73
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.01
Class (SILICOS-IT)
Poorly 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)
-2.17

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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