Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.1g, 1g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
123441-03-2 / [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate
Basic Information
CAS
123441-03-2
Multi CAS
No
Molecular Formula
C14H22N2O2
Molecular Weight
250.340000
Exact Mass
250.168128
SMILES
CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C
InChI
InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1
InChIKey
XSVMFMHYUFZWBK-NSHDSACASA-N
Physical Properties
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
72.87
TPSA
32.78
LogP / Solubility
WLOGP
2.76
MLOGP
2.43
XLogP3
2.3
Consensus LogP
2.5
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Acute Toxic
Irritant
Environmental Hazard
Signal
Danger
GHS Hazard Statements
H300 (31.2%): Fatal if swallowed [Danger Acute toxicity, oral]
H301 (62.5%): Toxic if swallowed [Danger Acute toxicity, oral]
H312 (56.2%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H332 (56.2%): Harmful if inhaled [Warning Acute toxicity, inhalation]
H411 (62.5%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P317, P321, P330, P362+P364, P391, P405, and P501
