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CAS 17532-19-3 1-(2-CHLOROBENZYL)PIPERAZINE molecular structure lightbox
CAS RN: 17532-19-3

1-(2-CHLOROBENZYL)PIPERAZINE

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Batchno.20260511 1g In stock Shanghai Inquiry
  • Product code: starshine_CAS17532-19-3
  • Purity/Analytical Methods: >99.0%
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17532-19-3 / 1-[(2-chlorophenyl)methyl]piperazine

Standard CAS: 17532-19-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17532-19-3
Multi CAS
No
Molecular Formula
C11H15ClN2
Molecular Weight
210.700000
Exact Mass
210.092376
SMILES
C1CN(CCN1)CC2=CC=CC=C2Cl
InChI
InChI=1S/C11H15ClN2/c12-11-4-2-1-3-10(11)9-14-7-5-13-6-8-14/h1-4,13H,5-9H2
InChIKey
JOWPEBYCPPLVNX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.6
TPSA
15.27

LogP / Solubility

WLOGP
1.75
MLOGP
1.54
XLogP3
1.7
Consensus LogP
1.66
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
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)
-2.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation] H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P362+P364, P363, P403+P233, P405, and P501

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