CAS RN: 1164474-12-7
(2R)-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)(phenyl)ethanoic acid
- Product code: SSC-016481
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1164474-12-7 / (2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetic acid
(1-Oxo-1,3-dihydro-2H-isoindol-2-yl)(phenyl)acetic acid | DTXSID30377636 | RefChem:204655
Basic Information
CAS
1164474-12-7
Multi CAS
Yes
Molecular Formula
C16H13NO3
Molecular Weight
267.280000
Exact Mass
267.089543
SMILES
C1C2=CC=CC=C2C(=O)N1[C@H](C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C16H13NO3/c18-15-13-9-5-4-8-12(13)10-17(15)14(16(19)20)11-6-2-1-3-7-11/h1-9,14H,10H2,(H,19,20)/t14-/m1/s1
InChIKey
PNOHRUSRGMQJPS-CQSZACIVSA-N
Synonyms
(1-Oxo-1,3-dihydro-2H-isoindol-2-yl)(phenyl)acetic acid
DTXSID30377636
RefChem:204655
DTXCID90328664
2-(1-Oxoisoindolin-2-yl)-2-phenylacetic acid
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
73.13
TPSA
57.61
LogP / Solubility
WLOGP
2.47
MLOGP
2.18
XLogP3
2.2
Consensus LogP
2.28
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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