CAS RN: 120-65-0
2-Dimethylaminomethylphenol (contains Phenol)
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251117 | 5ml | In stock | Inquiry |
- Product code: ICTD0655
- Purity/Analytical Methods: >70.0%(GC)
120-65-0 / 2-[(dimethylamino)methyl]phenol
2-((Dimethylamino)methyl)phenol | 2-(Dimethylaminomethyl)phenol | 2-[(dimethylamino)methyl]phenol
Basic Information
CAS
120-65-0
Multi CAS
No
Molecular Formula
C9H13NO
Molecular Weight
151.210000
Exact Mass
151.099714
SMILES
CN(C)CC1=CC=CC=C1O
InChI
InChI=1S/C9H13NO/c1-10(2)7-8-5-3-4-6-9(8)11/h3-6,11H,7H2,1-2H3
InChIKey
FUIQBJHUESBZNU-UHFFFAOYSA-N
Synonyms
2-((Dimethylamino)methyl)phenol
2-(Dimethylaminomethyl)phenol
2-[(dimethylamino)methyl]phenol
o-(Dimethylaminomethyl)phenol
Phenol, 2-((dimethylamino)methyl)-
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.5
TPSA
23.47
LogP / Solubility
WLOGP
1.45
MLOGP
1.27
XLogP3
0.9
Consensus LogP
1.21
Log S (ESOL)
-1.97
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.09
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)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
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]
H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H314 (50%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P203, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P308+P316, P316, P317, P318, P319, P321, P330, P337+P317, P362+P364, P363, P405, and P501
