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CAS 128535-89-7 (S)-2-Amino-1-(4-chlorophenyl)ethanol molecular structure lightbox
CAS RN: 128535-89-7

(S)-2-Amino-1-(4-chlorophenyl)ethanol

  • Product code: SSC-035773
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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 128535-89-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >95% 0 Out of Stock Shanghai Inquiry

128535-89-7 / (1S)-2-amino-1-(4-chlorophenyl)ethanol

Standard CAS: 128535-89-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
128535-89-7
Multi CAS
No
Molecular Formula
C8H10ClNO
Molecular Weight
171.620000
Exact Mass
171.045092
SMILES
C1=CC(=CC=C1[C@@H](CN)O)Cl
InChI
InChI=1S/C8H10ClNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,8,11H,5,10H2/t8-/m1/s1
InChIKey
QPHAZZJNYDEVHL-MRVPVSSYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
45.47
TPSA
46.25

LogP / Solubility

WLOGP
1.33
MLOGP
1.17
XLogP3
0.8
Consensus LogP
1.1
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.12
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)
-2.82

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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