CAS RN: 123-82-0
2-Heptylamine
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250805 | 1ml | In stock | Inquiry |
- Product code: ICTH0645
- Purity/Analytical Methods: >97.0%(GC)(T)
123-82-0 / heptan-2-amine
Basic Information
CAS
123-82-0
Multi CAS
No
Molecular Formula
C7H17N
Molecular Weight
115.220000
Exact Mass
115.136100
SMILES
CCCCCC(C)N
InChI
InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3
InChIKey
VSRBKQFNFZQRBM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
37.79
TPSA
26.02
LogP / Solubility
WLOGP
1.91
MLOGP
1.67
XLogP3
2.4
Consensus LogP
1.99
Log S (ESOL)
-1.5
Class (ESOL)
Soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.48
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)
-2.06
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
2
Safety & Transport
Pictogram(s)
Flammable
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
H302 (13%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (13%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H314 (15.2%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H315 (84.8%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501
