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CAS 100849-37-4 ANILINE (13C6) molecular structure lightbox
CAS RN: 100849-37-4

ANILINE (13C6)

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251127 25mg In stock Shanghai, Hebei Inquiry
Batchno.20260310 5mg In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS100849-37-4
  • Purity/Analytical Methods: >99.0%
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100849-37-4 / (1,2,3,4,5,6-13C6)cyclohexatrienamine

Aniline-13C6 | DTXSID80461130 | RefChem:319678

Standard CAS: 100849-37-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
100849-37-4
Multi CAS
Yes
Molecular Formula
C6H7N
Molecular Weight
99.083000
Exact Mass
99.077978
SMILES
[13CH]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)N
InChI
InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKey
PAYRUJLWNCNPSJ-IDEBNGHGSA-N
Synonyms
Aniline-13C6 DTXSID80461130 RefChem:319678 DTXCID90411949 686-042-6

Computed Properties

Structural Parameters

Heavy atom count
7
Aromatic heavy atom count
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
30.85
TPSA
26.02

LogP / Solubility

WLOGP
1.27
MLOGP
1.1
XLogP3
0.9
Consensus LogP
1.09
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-1.24
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.32
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)
-2.39

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)
Corrosive Acute Toxic Irritant Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P203, P260, P261, P262, P264, P264+P265, P270, P271, P272, P273, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P316, P317, P318, P319, P321, P330, P333+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501

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