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CAS 111060-52-7 (S)-(+)-2-DIBENZYLAMINO-3-PHENYL-1-PROPANOL molecular structure lightbox
CAS RN: 111060-52-7

(S)-(+)-2-DIBENZYLAMINO-3-PHENYL-1-PROPANOL

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Batchno.20250126 1g In stock Shanghai Inquiry
  • Product code: starshine_CAS111060-52-7
  • Purity/Analytical Methods: >99.0%
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111060-52-7 / (2S)-2-(dibenzylamino)-3-phenylpropan-1-ol

1-Propanol, 2-(dibenzylamino)-3-phenyl- | SCHEMBL1639928 | ZXNVOFMPUPOZDF-UHFFFAOYSA-N

Standard CAS: 111060-52-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
111060-52-7
Multi CAS
Yes
Molecular Formula
C23H25NO
Molecular Weight
331.400000
Exact Mass
331.193614
SMILES
C1=CC=C(C=C1)C[C@@H](CO)N(CC2=CC=CC=C2)CC3=CC=CC=C3
InChI
InChI=1S/C23H25NO/c25-19-23(16-20-10-4-1-5-11-20)24(17-21-12-6-2-7-13-21)18-22-14-8-3-9-15-22/h1-15,23,25H,16-19H2/t23-/m0/s1
InChIKey
ZXNVOFMPUPOZDF-QHCPKHFHSA-N
Synonyms
1-Propanol, 2-(dibenzylamino)-3-phenyl- SCHEMBL1639928 ZXNVOFMPUPOZDF-UHFFFAOYSA-N AKOS024285900 2-(dibenzylamino)-3-phenyl-propan-1-ol

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
18
Fraction Csp3
0.22
Rotatable bonds
8
H-bond acceptors
2
H-bond donors
1
Molar refractivity
103.15
TPSA
23.47

LogP / Solubility

WLOGP
4.29
MLOGP
3.79
XLogP3
4.6
Consensus LogP
4.23
Log S (ESOL)
-4.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.34
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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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