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CAS 114538-05-5 3-(Chloromethyl)-4,5,6,7-tetrahydro-1H-indazole hydrochloride molecular structure lightbox
CAS RN: 114538-05-5

3-(Chloromethyl)-4,5,6,7-tetrahydro-1H-indazole hydrochloride

  • Product code: SSC-014279
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 5g, 0.1g, 0.25g, 1g
  • Available purity: ≥97%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 114538-05-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 2 In Stock Shenzhen Inquiry
0.1g ≥97% 1 In Stock Beijing Inquiry
0.25g ≥97% 1 In Stock Hong Kong Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry

114538-05-5 / 3-(chloromethyl)-4,5,6,7-tetrahydro-1H-indazole;hydrochloride

3-(chloromethyl)-4,5,6,7-tetrahydro-1H-indazole hydrochloride | RefChem:494597 | 981-491-7

Standard CAS: 114538-05-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
114538-05-5
Multi CAS
Yes
Molecular Formula
C8H12Cl2N2
Molecular Weight
207.100000
Exact Mass
206.037754
SMILES
C1CCC2=C(C1)C(=NN2)CCl.Cl
InChI
InChI=1S/C8H11ClN2.ClH/c9-5-8-6-3-1-2-4-7(6)10-11-8;/h1-5H2,(H,10,11);1H
InChIKey
ROEHQMDMNFLJQZ-UHFFFAOYSA-N
Synonyms
3-(chloromethyl)-4,5,6,7-tetrahydro-1H-indazole hydrochloride RefChem:494597 981-491-7 MFCD28388516 3-(chloromethyl)-4,5,6,7-tetrahydro-1H-indazole;hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
52.03
TPSA
28.68

LogP / Solubility

WLOGP
2.45
MLOGP
2.16
XLogP3
2.45
Consensus LogP
2.35
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.16
Class (SILICOS-IT)
Poorly 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)
-2.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
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] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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