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CAS 13897-55-7 4-methylcyclohexane-1,3-diamine molecular structure lightbox
CAS RN: 13897-55-7

4-methylcyclohexane-1,3-diamine

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  • Product code: starshine_CAS13897-55-7
  • Purity/Analytical Methods: >99.0%
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13897-55-7 / 4-methylcyclohexane-1,3-diamine

Standard CAS: 13897-55-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13897-55-7
Multi CAS
No
Molecular Formula
C7H16N2
Molecular Weight
128.220000
Exact Mass
128.131349
SMILES
CC1CCC(CC1N)N
InChI
InChI=1S/C7H16N2/c1-5-2-3-6(8)4-7(5)9/h5-7H,2-4,8-9H2,1H3
InChIKey
QTKDDPSHNLZGRO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
38.97
TPSA
52.04

LogP / Solubility

WLOGP
0.46
MLOGP
0.4
XLogP3
0.1
Consensus LogP
0.32
Log S (ESOL)
-0.93
Class (ESOL)
Very soluble
Log S (Ali)
-0.94
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.88
Class (SILICOS-IT)
Very 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)
-3.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (26.2%): Harmful in contact with skin [Warning Acute toxicity, dermal] H314 (73.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H318 (73.8%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501

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