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CAS 1099609-12-7 4-BroMo-2-pyrrolidinobenzoic Acid molecular structure lightbox
CAS RN: 1099609-12-7

4-BroMo-2-pyrrolidinobenzoic Acid

  • Product code: SSC-011211
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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, 25g, 0.1g, 0.25g, 1g, 10g
  • Available purity: >95%
  • Inventory rows with stock: 5
  • 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 1099609-12-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >95% 5 In Stock Shenzhen Inquiry
25g >95% 4 In Stock Beijing Inquiry
0.1g >95% 1 In Stock Hong Kong Inquiry
0.25g >95% 1 In Stock Hong Kong Inquiry
1g >95% 1 In Stock Shanghai Inquiry
10g >95% 0 Out of Stock Shenzhen Inquiry

1099609-12-7 / 4-bromo-2-pyrrolidin-1-ylbenzoic acid

4-Bromo-2-pyrrolidinobenzoic Acid | 4-Bromo-2-(pyrrolidin-1-yl)benzoic acid | MFCD11651817

Standard CAS: 1099609-12-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1099609-12-7
Multi CAS
Yes
Molecular Formula
C11H12BrNO2
Molecular Weight
270.120000
Exact Mass
269.005140
SMILES
C1CCN(C1)C2=C(C=CC(=C2)Br)C(=O)O
InChI
InChI=1S/C11H12BrNO2/c12-8-3-4-9(11(14)15)10(7-8)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,14,15)
InChIKey
ORZPPTXFHUEWRN-UHFFFAOYSA-N
Synonyms
4-Bromo-2-pyrrolidinobenzoic Acid 4-Bromo-2-(pyrrolidin-1-yl)benzoic acid MFCD11651817 4-bromo-2-pyrrolidin-1-ylbenzoic acid 4-Bromo-2-pyrrolidinobenzoicAcid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
62.55
TPSA
40.54

LogP / Solubility

WLOGP
2.75
MLOGP
2.43
XLogP3
2.8
Consensus LogP
2.66
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.42

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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