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CAS 1036991-20-4 4-(pyrrolidin-1-ylMethyl)phenylboronic acid molecular structure lightbox
CAS RN: 1036991-20-4

4-(pyrrolidin-1-ylMethyl)phenylboronic acid

  • Product code: SSC-005287
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1036991-20-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1036991-20-4 / [4-(pyrrolidin-1-ylmethyl)phenyl]boronic acid

4-(PYRROLIDIN-1-YLMETHYL)PHENYLBORONIC ACID | [4-(pyrrolidin-1-ylmethyl)phenyl]boronic acid | 4-(1-Pyrrolidylmethyl)phenylboronic Acid

Standard CAS: 1036991-20-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1036991-20-4
Multi CAS
Yes
Molecular Formula
C11H16BNO2
Molecular Weight
205.060000
Exact Mass
205.127409
SMILES
B(C1=CC=C(C=C1)CN2CCCC2)(O)O
InChI
InChI=1S/C11H16BNO2/c14-12(15)11-5-3-10(4-6-11)9-13-7-1-2-8-13/h3-6,14-15H,1-2,7-9H2
InChIKey
VXHLRYOCYRFLMS-UHFFFAOYSA-N
Synonyms
4-(PYRROLIDIN-1-YLMETHYL)PHENYLBORONIC ACID [4-(pyrrolidin-1-ylmethyl)phenyl]boronic acid 4-(1-Pyrrolidylmethyl)phenylboronic Acid 4-(1-PYRROLIDINYLMETHYL)PHENYLBORONIC ACID MFCD06801708

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
60.78
TPSA
43.7

LogP / Solubility

WLOGP
-0.04
MLOGP
-0.03
XLogP3
-0.04
Consensus LogP
-0.04
Log S (ESOL)
-1.19
Class (ESOL)
Soluble
Log S (Ali)
-1.21
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.32
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)
-4

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

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