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CAS 1079-02-3 BENZOIC ACID-D5 molecular structure lightbox
CAS RN: 1079-02-3

BENZOIC ACID-D5

  • Product code: SSC-009219
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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, 5g, 10g
  • Available purity: ＞97%
  • 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 1079-02-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry
10g ＞97% 0 Out of Stock Shanghai Inquiry

1079-02-3 / 2,3,4,5,6-pentadeuteriobenzoic acid

benzoic-d5 acid | (2H5)Benzoic acid | RefChem:396734

Standard CAS: 1079-02-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1079-02-3
Multi CAS
Yes
Molecular Formula
C7H6O2
Molecular Weight
127.150000
Exact Mass
127.068163
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C(=O)O)[2H])[2H]
InChI
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/i1D,2D,3D,4D,5D
InChIKey
WPYMKLBDIGXBTP-RALIUCGRSA-N
Synonyms
benzoic-d5 acid (2H5)Benzoic acid RefChem:396734 214-089-0 benzoic acid-d5

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
33.4
TPSA
37.3

LogP / Solubility

WLOGP
1.38
MLOGP
1.21
XLogP3
1.9
Consensus LogP
1.5
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-1.56
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.72
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)
-2.48

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (97.4%): May cause an allergic skin reaction [Warning Sensitization, Skin] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H334 (97.4%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
Precautionary Statement Codes
P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501

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