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CAS 144054-70-6 (S)-(-)-2-Amino-3,3-dimethyl-1,1-diphenyl-1-butanol molecular structure lightbox
CAS RN: 144054-70-6

(S)-(-)-2-Amino-3,3-dimethyl-1,1-diphenyl-1-butanol

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260415 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: ICTA2503
  • Purity/Analytical Methods: >98.0%(HPLC)
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144054-70-6 / (2S)-2-amino-3,3-dimethyl-1,1-diphenylbutan-1-ol

Standard CAS: 144054-70-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
144054-70-6
Multi CAS
No
Molecular Formula
C18H23NO
Molecular Weight
269.400000
Exact Mass
269.177964
SMILES
CC(C)(C)[C@@H](C(C1=CC=CC=C1)(C2=CC=CC=C2)O)N
InChI
InChI=1S/C18H23NO/c1-17(2,3)16(19)18(20,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16,20H,19H2,1-3H3/t16-/m0/s1
InChIKey
HZIHDWNOPKIOCK-INIZCTEOSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
83.31
TPSA
46.25

LogP / Solubility

WLOGP
3.3
MLOGP
2.91
XLogP3
3.4
Consensus LogP
3.2
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.51
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (97.5%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (97.5%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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