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CAS 1168139-52-3 Benzenemethanamine, 3-chloro-.alpha.-ethyl-, (.alpha.R)- molecular structure lightbox
CAS RN: 1168139-52-3

Benzenemethanamine, 3-chloro-.alpha.-ethyl-, (.alpha.R)-

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260402 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-016716
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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 1168139-52-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1168139-52-3 / (1R)-1-(3-chlorophenyl)propan-1-amine

1-(3-chlorophenyl)propan-1-amine | MFCD09431257 | 1-(3-Chloro-phenyl)-propylamine

Standard CAS: 1168139-52-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1168139-52-3
Multi CAS
Yes
Molecular Formula
C9H12ClN
Molecular Weight
169.650000
Exact Mass
169.065827
SMILES
CC[C@H](C1=CC(=CC=C1)Cl)N
InChI
InChI=1S/C9H12ClN/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6,9H,2,11H2,1H3/t9-/m1/s1
InChIKey
PLIWCUPYMOIFAV-SECBINFHSA-N
Synonyms
1-(3-chlorophenyl)propan-1-amine MFCD09431257 1-(3-Chloro-phenyl)-propylamine 1-(3-chlorophenyl)propylamine (R)-1-(3-Chloro-phenyl)-propylamine

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
48.67
TPSA
26.02

LogP / Solubility

WLOGP
2.75
MLOGP
2.42
XLogP3
2.3
Consensus LogP
2.49
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.29
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)
-1.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264+P265, P272, P280, P302+P352, P305+P354+P338, P317, P321, P333+P317, P362+P364, and P501

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