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CAS 1213612-93-1 (S)-1-(5-chloro-2-Methoxyphenyl)ethanaMine molecular structure lightbox
CAS RN: 1213612-93-1

(S)-1-(5-chloro-2-Methoxyphenyl)ethanaMine

  • Product code: SSC-023442
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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 1213612-93-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1213612-93-1 / (1S)-1-(5-chloro-2-methoxyphenyl)ethanamine

(1S)-1-(5-CHLORO-2-METHOXYPHENYL)ETHAN-1-AMINE | (S)-1-(5-chloro-2-methoxyphenyl)ethanamine | (S)-1-(5-Chloro-2-methoxyphenyl)ethan-1-amine

Standard CAS: 1213612-93-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1213612-93-1
Multi CAS
No
Molecular Formula
C9H12ClNO
Molecular Weight
185.650000
Exact Mass
185.060742
SMILES
C[C@@H](C1=C(C=CC(=C1)Cl)OC)N
InChI
InChI=1S/C9H12ClNO/c1-6(11)8-5-7(10)3-4-9(8)12-2/h3-6H,11H2,1-2H3/t6-/m0/s1
InChIKey
NDNZHQUDSYIJBX-LURJTMIESA-N
Synonyms
(1S)-1-(5-CHLORO-2-METHOXYPHENYL)ETHAN-1-AMINE (S)-1-(5-chloro-2-methoxyphenyl)ethanamine (S)-1-(5-Chloro-2-methoxyphenyl)ethan-1-amine SCHEMBL20868996 MFCD09414751

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.61
TPSA
35.25

LogP / Solubility

WLOGP
2.37
MLOGP
2.08
XLogP3
1.8
Consensus LogP
2.08
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
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
2

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