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CAS 145166-04-7 Cycloheptanol, 2-amino-, (1S,2S)- (9CI) molecular structure lightbox
CAS RN: 145166-04-7

Cycloheptanol, 2-amino-, (1S,2S)- (9CI)

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Batchno.20250618 100mg / 500mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS145166-04-7
  • Purity/Analytical Methods: >99.0%
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145166-04-7 / trans-(1S,2S)-2-aminocycloheptan-1-ol

Standard CAS: 145166-04-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
145166-04-7
Multi CAS
No
Molecular Formula
C7H15NO
Molecular Weight
129.200000
Exact Mass
129.115364
SMILES
C1CC[C@@H]([C@H](CC1)O)N
InChI
InChI=1S/C7H15NO/c8-6-4-2-1-3-5-7(6)9/h6-7,9H,1-5,8H2/t6-,7-/m0/s1
InChIKey
ZWOFTVSNNFYPAB-BQBZGAKWSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
37.07
TPSA
46.25

LogP / Solubility

WLOGP
0.64
MLOGP
0.55
XLogP3
0.5
Consensus LogP
0.56
Log S (ESOL)
-1.04
Class (ESOL)
Soluble
Log S (Ali)
-1.08
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.03
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)
-3.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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