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CAS 1810074-71-5 (S)-2-(Methylamino)-2-phenylethanol hydrochloride molecular structure lightbox
CAS RN: 1810074-71-5

(S)-2-(Methylamino)-2-phenylethanol hydrochloride

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Batchno.20250218 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1810074-71-5
  • Purity/Analytical Methods: >99.0%
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1810074-71-5 / (2S)-2-(methylamino)-2-phenylethanol;hydrochloride

Standard CAS: 1810074-71-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1810074-71-5
Multi CAS
No
Molecular Formula
C9H14ClNO
Molecular Weight
187.660000
Exact Mass
187.076392
SMILES
CN[C@H](CO)C1=CC=CC=C1.Cl
InChI
InChI=1S/C9H13NO.ClH/c1-10-9(7-11)8-5-3-2-4-6-8;/h2-6,9-11H,7H2,1H3;1H/t9-;/m1./s1
InChIKey
PUYJUPCZJUYIKT-SBSPUUFOSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
52.58
TPSA
32.26

LogP / Solubility

WLOGP
1.36
MLOGP
1.2
XLogP3
1.36
Consensus LogP
1.31
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
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)
-2.9

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)
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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