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CAS 1146629-75-5 (4-Chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl pivalate molecular structure lightbox
CAS RN: 1146629-75-5

(4-Chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl pivalate

  • Product code: SSC-014357
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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: 1g, 5g, 25g, 10g
  • 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 1146629-75-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 5 In Stock Hong Kong Inquiry
5g ≥97% 2 In Stock Shenzhen Inquiry
25g ≥97% 1 In Stock Shanghai Inquiry
10g ≥97% 0 Out of Stock Shanghai Inquiry

1146629-75-5 / (4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl 2,2-dimethylpropanoate

(4-Chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl pivalate | Propanoic acid, 2,2-dimethyl-, (4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl ester | F84G99CA8J

Standard CAS: 1146629-75-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1146629-75-5
Multi CAS
No
Molecular Formula
C12H14ClN3O2
Molecular Weight
267.710000
Exact Mass
267.077454
SMILES
CC(C)(C)C(=O)OCN1C=CC2=C1N=CN=C2Cl
InChI
InChI=1S/C12H14ClN3O2/c1-12(2,3)11(17)18-7-16-5-4-8-9(13)14-6-15-10(8)16/h4-6H,7H2,1-3H3
InChIKey
DTPDTZKIIYSQPO-UHFFFAOYSA-N
Synonyms
(4-Chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl pivalate Propanoic acid, 2,2-dimethyl-, (4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl ester F84G99CA8J DTXSID501127509 [4-Chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl Pivalate

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
68.09
TPSA
57.01

LogP / Solubility

WLOGP
2.63
MLOGP
2.32
XLogP3
2.9
Consensus LogP
2.62
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48

Drug-likeness / Medicinal Chemistry

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

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