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CAS 1076-99-9 4-ALLYL-BENZOIC ACID molecular structure lightbox
CAS RN: 1076-99-9

4-ALLYL-BENZOIC ACID

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251122 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1076-99-9
  • Purity/Analytical Methods: >99.0%
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1076-99-9 / 4-prop-2-enylbenzoic acid

4-(PROP-2-EN-1-YL)BENZOIC ACID | RefChem:516719 | 987-949-2

Standard CAS: 1076-99-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1076-99-9
Multi CAS
No
Molecular Formula
C10H10O2
Molecular Weight
162.180000
Exact Mass
162.068080
SMILES
C=CCC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C10H10O2/c1-2-3-8-4-6-9(7-5-8)10(11)12/h2,4-7H,1,3H2,(H,11,12)
InChIKey
YBCFIVNTXHMQGZ-UHFFFAOYSA-N
Synonyms
4-(PROP-2-EN-1-YL)BENZOIC ACID RefChem:516719 987-949-2 4-(2-Propenyl)benzoic acid 4-Allyl-benzoic acid

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
47.3
TPSA
37.3

LogP / Solubility

WLOGP
2.11
MLOGP
1.86
XLogP3
3.2
Consensus LogP
2.39
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
Class (SILICOS-IT)
Moderately 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)
-2.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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