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CAS 1011-74-1 DL-NORMETANEPHRINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 1011-74-1

DL-NORMETANEPHRINE HYDROCHLORIDE

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  • Product code: starshine_CAS1011-74-1
  • Purity/Analytical Methods: >99.0%
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1011-74-1 / 4-(2-amino-1-hydroxyethyl)-2-methoxyphenol;hydrochloride

RefChem:390762 | (+-)-Normetanephrine hydrochloride | Normetanephrine hydrochloride

Standard CAS: 1011-74-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1011-74-1
Multi CAS
Yes
Molecular Formula
C9H14ClNO3
Molecular Weight
219.660000
Exact Mass
219.066221
SMILES
COC1=C(C=CC(=C1)C(CN)O)O.Cl
InChI
InChI=1S/C9H13NO3.ClH/c1-13-9-4-6(8(12)5-10)2-3-7(9)11;/h2-4,8,11-12H,5,10H2,1H3;1H
InChIKey
VKFPRGQZWKTEON-UHFFFAOYSA-N
Synonyms
RefChem:390762 (+-)-Normetanephrine hydrochloride Normetanephrine hydrochloride DL-Normetanephrine hydrochloride rac Normetanephrine Hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
55.92
TPSA
75.71

LogP / Solubility

WLOGP
0.81
MLOGP
0.72
XLogP3
0.81
Consensus LogP
0.78
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-1.95
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)
-3.48

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
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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