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CAS 1000878-48-7 (S)-1-(2-Chloro-6-fluorophenyl)ethanaMine hydrochloride molecular structure lightbox
CAS RN: 1000878-48-7

(S)-1-(2-Chloro-6-fluorophenyl)ethanaMine hydrochloride

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250301 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-000387
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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: 0.25g
  • 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 1000878-48-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

1000878-48-7 / (1S)-1-(2-chloro-6-fluorophenyl)ethanamine;hydrochloride

1000878-48-7 | (S)-1-(2-Chloro-6-fluorophenyl)ethanamine hydrochloride | MFCD12757994

Standard CAS: 1000878-48-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1000878-48-7
Multi CAS
Yes
Molecular Formula
C8H10Cl2FN
Molecular Weight
210.070000
Exact Mass
209.017433
SMILES
C[C@@H](C1=C(C=CC=C1Cl)F)N.Cl
InChI
InChI=1S/C8H9ClFN.ClH/c1-5(11)8-6(9)3-2-4-7(8)10;/h2-5H,11H2,1H3;1H/t5-;/m0./s1
InChIKey
PUBRSCIMJQYMNY-JEDNCBNOSA-N
Synonyms
1000878-48-7 (S)-1-(2-Chloro-6-fluorophenyl)ethanamine hydrochloride MFCD12757994 (1S)-1-(2-chloro-6-fluorophenyl)ethanamine;hydrochloride Benzenemethanamine, 2-chloro-6-fluoro-alpha-methyl-, hydrochloride (1:1), (alphaS)-

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.26
TPSA
26.02

LogP / Solubility

WLOGP
2.92
MLOGP
2.57
XLogP3
2.92
Consensus LogP
2.8
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
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)
-1.93

Drug-likeness / Medicinal Chemistry

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

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