CAS RN: 102-41-0
N-2-HYDROXYETHYL-M-TOLUIDINE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS102-41-0
- Purity/Analytical Methods: >99.0%
102-41-0 / 2-(3-methylanilino)ethanol
Ethanol, 2-[(3-methylphenyl)amino]- | 2-m-Toluidinoethanol | m-Tolylethanolamine
Basic Information
CAS
102-41-0
Multi CAS
Yes
Molecular Formula
C9H13NO
Molecular Weight
151.210000
Exact Mass
151.099714
SMILES
CC1=CC(=CC=C1)NCCO
InChI
InChI=1S/C9H13NO/c1-8-3-2-4-9(7-8)10-5-6-11/h2-4,7,10-11H,5-6H2,1H3
InChIKey
GZCPEUOCUUNCLZ-UHFFFAOYSA-N
Synonyms
Ethanol, 2-[(3-methylphenyl)amino]-
2-m-Toluidinoethanol
m-Tolylethanolamine
2-m-Tolylaminoethanol
2-[(3-methylphenyl)amino]ethanol
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
46.75
TPSA
32.26
LogP / Solubility
WLOGP
1.4
MLOGP
1.23
XLogP3
1.6
Consensus LogP
1.41
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.16
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)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Health Hazard
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P260, P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P362+P364, and P501
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