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CAS 1086393-94-3 2-(Chloromethyl)-5-pyrimidinecarbonitrile molecular structure lightbox
CAS RN: 1086393-94-3

2-(Chloromethyl)-5-pyrimidinecarbonitrile

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260423 100mg In stock Shanghai Inquiry
Batchno.20260306 1g In stock Shanghai Inquiry
Batchno.20260521 250mg In stock Shanghai Inquiry
Batchno.20260123 50mg In stock Shanghai Inquiry
  • Product code: SSC-009932
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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: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • 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 1086393-94-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 1 In Stock Beijing Inquiry
0.1g >95% 1 In Stock Hong Kong Inquiry
0.25g -- 1 In Stock Beijing Inquiry
0.25g >95% 1 In Stock Hong Kong Inquiry
1g -- 0 Out of Stock Shanghai Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry

1086393-94-3 / 2-(chloromethyl)pyrimidine-5-carbonitrile

2-(chloromethyl)pyrimidine-5-carbonitrile | 2-(Chloromethyl)-5-pyrimidinecarbonitrile | DTXSID501270126

Standard CAS: 1086393-94-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1086393-94-3
Multi CAS
No
Molecular Formula
C6H4ClN3
Molecular Weight
153.570000
Exact Mass
153.009375
SMILES
C1=C(C=NC(=N1)CCl)C#N
InChI
InChI=1S/C6H4ClN3/c7-1-6-9-3-5(2-8)4-10-6/h3-4H,1H2
InChIKey
HLEGWVUZPQOQQO-UHFFFAOYSA-N
Synonyms
2-(chloromethyl)pyrimidine-5-carbonitrile 2-(Chloromethyl)-5-pyrimidinecarbonitrile DTXSID501270126 RefChem:460306 DTXCID201700732

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
36.3
TPSA
49.57

LogP / Solubility

WLOGP
1.09
MLOGP
0.95
XLogP3
0.3
Consensus LogP
0.78
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.68
Class (SILICOS-IT)
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)
-2.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
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] 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 (100%): 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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