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CAS 1956434-75-5 (S)-2-AMINO-3-(4-CHLOROPHENYL)PROPAN-1-OL HYDROCHLORIDE molecular structure lightbox
CAS RN: 1956434-75-5

(S)-2-AMINO-3-(4-CHLOROPHENYL)PROPAN-1-OL HYDROCHLORIDE

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  • Product code: starshine_CAS1956434-75-5
  • Purity/Analytical Methods: >99.0%
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1956434-75-5 / (2S)-2-amino-3-(4-chlorophenyl)propan-1-ol;hydrochloride

Standard CAS: 1956434-75-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1956434-75-5
Multi CAS
No
Molecular Formula
C9H13Cl2NO
Molecular Weight
222.110000
Exact Mass
221.037419
SMILES
C1=CC(=CC=C1C[C@@H](CO)N)Cl.Cl
InChI
InChI=1S/C9H12ClNO.ClH/c10-8-3-1-7(2-4-8)5-9(11)6-12;/h1-4,9,12H,5-6,11H2;1H/t9-;/m0./s1
InChIKey
VLDWUIKCXWULET-FVGYRXGTSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
57.47
TPSA
46.25

LogP / Solubility

WLOGP
1.62
MLOGP
1.43
XLogP3
1.62
Consensus LogP
1.56
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
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)
-2.92

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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