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CAS 137-17-7 2,4,5-TRIMETHYLANILINE molecular structure lightbox
CAS RN: 137-17-7

2,4,5-TRIMETHYLANILINE

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7 package records7 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250528 100g In stock Shanghai Inquiry
Batchno.20250320 100mg In stock Shanghai, Tianjin, Chengdu Inquiry
Batchno.20260301 10g In stock Shanghai Inquiry
Batchno.20260108 1g In stock Shanghai, Tianjin Inquiry
Batchno.20260412 250mg In stock Shanghai Inquiry
Batchno.20250707 25g In stock Shanghai, Chengdu Inquiry
Batchno.20251021 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS137-17-7
  • Purity/Analytical Methods: >99.0%
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137-17-7 / 2,4,5-trimethylaniline

Standard CAS: 137-17-7 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
137-17-7
Multi CAS
No
Molecular Formula
C9H13N
Molecular Weight
135.210000
Exact Mass
135.104799
SMILES
CC1=CC(=C(C=C1C)N)C
InChI
InChI=1S/C9H13N/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,10H2,1-3H3
InChIKey
BMIPMKQAAJKBKP-UHFFFAOYSA-N

Physical Properties

Melting Point
154 °F (NTP, 1992) 68 °C
Boiling Point
453 to 455 °F at 760 mmHg (NTP, 1992) 234.5 °C
Density
0.957 (NTP, 1992) - Less dense than water; will float 0.957
Physical Description
2,4,5-trimethylaniline appears as white crystals or beige powder. (NTP, 1992) White or beige solid; [CAMEO]
Appearance
White crystals NEEDLES OBTAINED FROM WATER AS SOLVENT
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should store this material under ambient temperatures. (NTP, 1992)

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
1
H-bond donors
1
Molar refractivity
45.07
TPSA
26.02

LogP / Solubility

WLOGP
2.19
MLOGP
1.92
XLogP3
2.3
Consensus LogP
2.14
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.36
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)
-1.99

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)
Acute Toxic Health Hazard Environmental Hazard Irritant
Signal
Danger Warning
GHS Hazard Statements
H301: Toxic if swallowed [Danger Acute toxicity, oral] H311: Toxic in contact with skin [Danger Acute toxicity, dermal] H331: Toxic if inhaled [Danger Acute toxicity, inhalation] H350: May cause cancer [Danger Carcinogenicity] H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P203, P261, P262, P264, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P316, P318, P321, P330, P361+P364, P391, P403+P233, P405, and P501 P203, P264, P270, P280, P301+P317, P318, P330, P405, and P501

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