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CAS 202737-37-9 2-phenylspiro[3.3]heptane-2-carboxylic acid molecular structure lightbox
CAS RN: 202737-37-9

2-phenylspiro[3.3]heptane-2-carboxylic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250404 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS202737-37-9
  • Purity/Analytical Methods: >99.0%
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202737-37-9 / 2-phenylspiro[3.3]heptane-2-carboxylic acid

Standard CAS: 202737-37-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
202737-37-9
Multi CAS
No
Molecular Formula
C14H16O2
Molecular Weight
216.270000
Exact Mass
216.115030
SMILES
C1CC2(C1)CC(C2)(C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C14H16O2/c15-12(16)14(11-5-2-1-3-6-11)9-13(10-14)7-4-8-13/h1-3,5-6H,4,7-10H2,(H,15,16)
InChIKey
GLAOKQHKICBDBX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
61.27
TPSA
37.3

LogP / Solubility

WLOGP
2.97
MLOGP
2.62
XLogP3
3.2
Consensus LogP
2.93
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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